Added mol2 schema

package-lock.json

@@ -5,15 +5,15 @@
   "requires": true,
   "dependencies": {
     "@types/jest": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/@types/jest/-/jest-21.1.0.tgz",
-      "integrity": "sha512-7W+tgzauU0s467L7SG1GuHKr4jOmMTXOvR78LP6/YfuaM8JNRF+ayV2+vmNmlaBhbNPvckeJfak2aP+7VJ3g5A==",
+      "version": "21.1.2",
+      "resolved": "https://registry.npmjs.org/@types/jest/-/jest-21.1.2.tgz",
+      "integrity": "sha512-mZ0zVDNxpz44GzPHtKCFOUDEdcRUk2c1fDzWCpiGuyeJLLMOLuLlzuqOQk5fufVUJarwm4aZcQHLdYH22h25zg==",
       "dev": true
     },
     "@types/node": {
-      "version": "8.0.30",
-      "resolved": "https://registry.npmjs.org/@types/node/-/node-8.0.30.tgz",
-      "integrity": "sha512-IaQtG3DWe9gRsmk1DqNnYyRVjGDVcBdZywkRVF2f62Boe8XKmlR7lNcwC6pk4V4W8nk+Zu+vdGMsOdRTDj1JPA==",
+      "version": "8.0.32",
+      "resolved": "https://registry.npmjs.org/@types/node/-/node-8.0.32.tgz",
+      "integrity": "sha512-n1zzgeQehndikZc/8N4rGSZc99cO6Tb3OInKzvWYniJsT/jet3m57buaBFa5cMeVNFosN4PKZ2LM1y16CFD7Rg==",
       "dev": true
     },
     "abab": {
@@ -333,16 +333,6 @@
         "babel-template": "6.26.0"
       }
     },
-    "babel-jest": {
-      "version": "21.0.2",
-      "resolved": "https://registry.npmjs.org/babel-jest/-/babel-jest-21.0.2.tgz",
-      "integrity": "sha512-7nF+URWcIVX3A9DiLRcuwq86a+Phl+wXN/fwlSO4boTP/GmLLVyIQTui3th7tbA8F3L5xkYEO0e3NSf7oB/BJQ==",
-      "dev": true,
-      "requires": {
-        "babel-plugin-istanbul": "4.1.5",
-        "babel-preset-jest": "21.0.2"
-      }
-    },
     "babel-messages": {
       "version": "6.23.0",
       "resolved": "https://registry.npmjs.org/babel-messages/-/babel-messages-6.23.0.tgz",
@@ -369,6 +359,12 @@
       "integrity": "sha512-iQeYbiM0lr5TCW42qvGkBBoy0rTx6SPppRFT7NwvdnSwNOGMI8+1Oc27SF5wJbCvAY7x5KScP3f0TKtunl+NRw==",
       "dev": true
     },
+    "babel-plugin-syntax-object-rest-spread": {
+      "version": "6.13.0",
+      "resolved": "https://registry.npmjs.org/babel-plugin-syntax-object-rest-spread/-/babel-plugin-syntax-object-rest-spread-6.13.0.tgz",
+      "integrity": "sha1-/WU28rzhODb/o6VFjEkDpZe7O/U=",
+      "dev": true
+    },
     "babel-plugin-transform-es2015-modules-commonjs": {
       "version": "6.26.0",
       "resolved": "https://registry.npmjs.org/babel-plugin-transform-es2015-modules-commonjs/-/babel-plugin-transform-es2015-modules-commonjs-6.26.0.tgz",
@@ -543,69 +539,6 @@
         "node-int64": "0.4.0"
       }
     },
-    "buble": {
-      "version": "0.15.2",
-      "resolved": "https://registry.npmjs.org/buble/-/buble-0.15.2.tgz",
-      "integrity": "sha1-VH/EdIP45egXbYKqXrzLGDsC1hM=",
-      "dev": true,
-      "requires": {
-        "acorn": "3.3.0",
-        "acorn-jsx": "3.0.1",
-        "acorn-object-spread": "1.0.0",
-        "chalk": "1.1.3",
-        "magic-string": "0.14.0",
-        "minimist": "1.2.0",
-        "os-homedir": "1.0.2"
-      },
-      "dependencies": {
-        "acorn": {
-          "version": "3.3.0",
-          "resolved": "https://registry.npmjs.org/acorn/-/acorn-3.3.0.tgz",
-          "integrity": "sha1-ReN/s56No/JbruP/U2niu18iAXo=",
-          "dev": true
-        },
-        "ansi-styles": {
-          "version": "2.2.1",
-          "resolved": "https://registry.npmjs.org/ansi-styles/-/ansi-styles-2.2.1.tgz",
-          "integrity": "sha1-tDLdM1i2NM914eRmQ2gkBTPB3b4=",
-          "dev": true
-        },
-        "chalk": {
-          "version": "1.1.3",
-          "resolved": "https://registry.npmjs.org/chalk/-/chalk-1.1.3.tgz",
-          "integrity": "sha1-qBFcVeSnAv5NFQq9OHKCKn4J/Jg=",
-          "dev": true,
-          "requires": {
-            "ansi-styles": "2.2.1",
-            "escape-string-regexp": "1.0.5",
-            "has-ansi": "2.0.0",
-            "strip-ansi": "3.0.1",
-            "supports-color": "2.0.0"
-          }
-        },
-        "minimist": {
-          "version": "1.2.0",
-          "resolved": "https://registry.npmjs.org/minimist/-/minimist-1.2.0.tgz",
-          "integrity": "sha1-o1AIsg9BOD7sH7kU9M1d95omQoQ=",
-          "dev": true
-        },
-        "strip-ansi": {
-          "version": "3.0.1",
-          "resolved": "https://registry.npmjs.org/strip-ansi/-/strip-ansi-3.0.1.tgz",
-          "integrity": "sha1-ajhfuIU9lS1f8F0Oiq+UJ43GPc8=",
-          "dev": true,
-          "requires": {
-            "ansi-regex": "2.1.1"
-          }
-        },
-        "supports-color": {
-          "version": "2.0.0",
-          "resolved": "https://registry.npmjs.org/supports-color/-/supports-color-2.0.0.tgz",
-          "integrity": "sha1-U10EXOa2Nj+kARcIRimZXp3zJMc=",
-          "dev": true
-        }
-      }
-    },
     "builtin-modules": {
       "version": "1.1.1",
       "resolved": "https://registry.npmjs.org/builtin-modules/-/builtin-modules-1.1.1.tgz",
@@ -947,12 +880,6 @@
       "integrity": "sha1-De4/7TH81GlhjOc0IJn8GvoL2xM=",
       "dev": true
     },
-    "estree-walker": {
-      "version": "0.2.1",
-      "resolved": "https://registry.npmjs.org/estree-walker/-/estree-walker-0.2.1.tgz",
-      "integrity": "sha1-va/oCVOD2EFNXcLs9MkXO225QS4=",
-      "dev": true
-    },
     "esutils": {
       "version": "2.0.2",
       "resolved": "https://registry.npmjs.org/esutils/-/esutils-2.0.2.tgz",
@@ -1673,18 +1600,73 @@
       }
     },
     "jest": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest/-/jest-21.1.0.tgz",
-      "integrity": "sha512-yPxhkAyxCymLkpZakAGm8VGNQB04HgD5bhYCQHBcIGCbH5oYHZDekkt/FBtFC2vPcyWG+dsKCqvmys/1kQYjKA==",
+      "version": "21.2.1",
+      "resolved": "https://registry.npmjs.org/jest/-/jest-21.2.1.tgz",
+      "integrity": "sha512-mXN0ppPvWYoIcC+R+ctKxAJ28xkt/Z5Js875padm4GbgUn6baeR5N4Ng6LjatIRpUQDZVJABT7Y4gucFjPryfw==",
       "dev": true,
       "requires": {
-        "jest-cli": "21.1.0"
+        "jest-cli": "21.2.1"
       },
       "dependencies": {
+        "ansi-regex": {
+          "version": "3.0.0",
+          "resolved": "https://registry.npmjs.org/ansi-regex/-/ansi-regex-3.0.0.tgz",
+          "integrity": "sha1-7QMXwyIGT3lGbAKWa922Bas32Zg=",
+          "dev": true
+        },
+        "babel-jest": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/babel-jest/-/babel-jest-21.2.0.tgz",
+          "integrity": "sha512-O0W2qLoWu1QOoOGgxiR2JID4O6WSpxPiQanrkyi9SSlM0PJ60Ptzlck47lhtnr9YZO3zYOsxHwnyeWJ6AffoBQ==",
+          "dev": true,
+          "requires": {
+            "babel-plugin-istanbul": "4.1.5",
+            "babel-preset-jest": "21.2.0"
+          }
+        },
+        "babel-plugin-jest-hoist": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/babel-plugin-jest-hoist/-/babel-plugin-jest-hoist-21.2.0.tgz",
+          "integrity": "sha512-yi5QuiVyyvhBUDLP4ButAnhYzkdrUwWDtvUJv71hjH3fclhnZg4HkDeqaitcR2dZZx/E67kGkRcPVjtVu+SJfQ==",
+          "dev": true
+        },
+        "babel-preset-jest": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/babel-preset-jest/-/babel-preset-jest-21.2.0.tgz",
+          "integrity": "sha512-hm9cBnr2h3J7yXoTtAVV0zg+3vg0Q/gT2GYuzlreTU0EPkJRtlNgKJJ3tBKEn0+VjAi3JykV6xCJkuUYttEEfA==",
+          "dev": true,
+          "requires": {
+            "babel-plugin-jest-hoist": "21.2.0",
+            "babel-plugin-syntax-object-rest-spread": "6.13.0"
+          }
+        },
+        "expect": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/expect/-/expect-21.2.1.tgz",
+          "integrity": "sha512-orfQQqFRTX0jH7znRIGi8ZMR8kTNpXklTTz8+HGTpmTKZo3Occ6JNB5FXMb8cRuiiC/GyDqsr30zUa66ACYlYw==",
+          "dev": true,
+          "requires": {
+            "ansi-styles": "3.2.0",
+            "jest-diff": "21.2.1",
+            "jest-get-type": "21.2.0",
+            "jest-matcher-utils": "21.2.1",
+            "jest-message-util": "21.2.1",
+            "jest-regex-util": "21.2.0"
+          }
+        },
+        "jest-changed-files": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-changed-files/-/jest-changed-files-21.2.0.tgz",
+          "integrity": "sha512-+lCNP1IZLwN1NOIvBcV5zEL6GENK6TXrDj4UxWIeLvIsIDa+gf6J7hkqsW2qVVt/wvH65rVvcPwqXdps5eclTQ==",
+          "dev": true,
+          "requires": {
+            "throat": "4.1.0"
+          }
+        },
         "jest-cli": {
-          "version": "21.1.0",
-          "resolved": "https://registry.npmjs.org/jest-cli/-/jest-cli-21.1.0.tgz",
-          "integrity": "sha512-ISnDjHv9m0nCrSKFC+Cnr9SotaWHYRP+TK81vMtPwkV+/70JbfYJT6ZnuqgqyAnTYE4f/aCe6uyMPKHAVT1RpA==",
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-cli/-/jest-cli-21.2.1.tgz",
+          "integrity": "sha512-T1BzrbFxDIW/LLYQqVfo94y/hhaj1NzVQkZgBumAC+sxbjMROI7VkihOdxNR758iYbQykL2ZOWUBurFgkQrzdg==",
           "dev": true,
           "requires": {
             "ansi-escapes": "3.0.0",
@@ -1696,17 +1678,17 @@
             "istanbul-lib-coverage": "1.1.1",
             "istanbul-lib-instrument": "1.8.0",
             "istanbul-lib-source-maps": "1.2.1",
-            "jest-changed-files": "21.1.0",
-            "jest-config": "21.1.0",
-            "jest-environment-jsdom": "21.1.0",
-            "jest-haste-map": "21.1.0",
-            "jest-message-util": "21.1.0",
-            "jest-regex-util": "21.1.0",
-            "jest-resolve-dependencies": "21.1.0",
-            "jest-runner": "21.1.0",
-            "jest-runtime": "21.1.0",
-            "jest-snapshot": "21.1.0",
-            "jest-util": "21.1.0",
+            "jest-changed-files": "21.2.0",
+            "jest-config": "21.2.1",
+            "jest-environment-jsdom": "21.2.1",
+            "jest-haste-map": "21.2.0",
+            "jest-message-util": "21.2.1",
+            "jest-regex-util": "21.2.0",
+            "jest-resolve-dependencies": "21.2.0",
+            "jest-runner": "21.2.1",
+            "jest-runtime": "21.2.1",
+            "jest-snapshot": "21.2.1",
+            "jest-util": "21.2.1",
             "micromatch": "2.3.11",
             "node-notifier": "5.1.2",
             "pify": "3.0.0",
@@ -1717,18 +1699,257 @@
             "worker-farm": "1.5.0",
             "yargs": "9.0.1"
           }
+        },
+        "jest-config": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-config/-/jest-config-21.2.1.tgz",
+          "integrity": "sha512-fJru5HtlD/5l2o25eY9xT0doK3t2dlglrqoGpbktduyoI0T5CwuB++2YfoNZCrgZipTwPuAGonYv0q7+8yDc/A==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "glob": "7.1.2",
+            "jest-environment-jsdom": "21.2.1",
+            "jest-environment-node": "21.2.1",
+            "jest-get-type": "21.2.0",
+            "jest-jasmine2": "21.2.1",
+            "jest-regex-util": "21.2.0",
+            "jest-resolve": "21.2.0",
+            "jest-util": "21.2.1",
+            "jest-validate": "21.2.1",
+            "pretty-format": "21.2.1"
+          }
+        },
+        "jest-diff": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-diff/-/jest-diff-21.2.1.tgz",
+          "integrity": "sha512-E5fu6r7PvvPr5qAWE1RaUwIh/k6Zx/3OOkZ4rk5dBJkEWRrUuSgbMt2EO8IUTPTd6DOqU3LW6uTIwX5FRvXoFA==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "diff": "3.3.1",
+            "jest-get-type": "21.2.0",
+            "pretty-format": "21.2.1"
+          }
+        },
+        "jest-docblock": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-docblock/-/jest-docblock-21.2.0.tgz",
+          "integrity": "sha512-5IZ7sY9dBAYSV+YjQ0Ovb540Ku7AO9Z5o2Cg789xj167iQuZ2cG+z0f3Uct6WeYLbU6aQiM2pCs7sZ+4dotydw==",
+          "dev": true
+        },
+        "jest-environment-jsdom": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-environment-jsdom/-/jest-environment-jsdom-21.2.1.tgz",
+          "integrity": "sha512-mecaeNh0eWmzNrUNMWARysc0E9R96UPBamNiOCYL28k7mksb1d0q6DD38WKP7ABffjnXyUWJPVaWRgUOivwXwg==",
+          "dev": true,
+          "requires": {
+            "jest-mock": "21.2.0",
+            "jest-util": "21.2.1",
+            "jsdom": "9.12.0"
+          }
+        },
+        "jest-environment-node": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-environment-node/-/jest-environment-node-21.2.1.tgz",
+          "integrity": "sha512-R211867wx9mVBVHzrjGRGTy5cd05K7eqzQl/WyZixR/VkJ4FayS8qkKXZyYnwZi6Rxo6WEV81cDbiUx/GfuLNw==",
+          "dev": true,
+          "requires": {
+            "jest-mock": "21.2.0",
+            "jest-util": "21.2.1"
+          }
+        },
+        "jest-get-type": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-get-type/-/jest-get-type-21.2.0.tgz",
+          "integrity": "sha512-y2fFw3C+D0yjNSDp7ab1kcd6NUYfy3waPTlD8yWkAtiocJdBRQqNoRqVfMNxgj+IjT0V5cBIHJO0z9vuSSZ43Q==",
+          "dev": true
+        },
+        "jest-haste-map": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-haste-map/-/jest-haste-map-21.2.0.tgz",
+          "integrity": "sha512-5LhsY/loPH7wwOFRMs+PT4aIAORJ2qwgbpMFlbWbxfN0bk3ZCwxJ530vrbSiTstMkYLao6JwBkLhCJ5XbY7ZHw==",
+          "dev": true,
+          "requires": {
+            "fb-watchman": "2.0.0",
+            "graceful-fs": "4.1.11",
+            "jest-docblock": "21.2.0",
+            "micromatch": "2.3.11",
+            "sane": "2.0.0",
+            "worker-farm": "1.5.0"
+          }
+        },
+        "jest-jasmine2": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-jasmine2/-/jest-jasmine2-21.2.1.tgz",
+          "integrity": "sha512-lw8FXXIEekD+jYNlStfgNsUHpfMWhWWCgHV7n0B7mA/vendH7vBFs8xybjQsDzJSduptBZJHqQX9SMssya9+3A==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "expect": "21.2.1",
+            "graceful-fs": "4.1.11",
+            "jest-diff": "21.2.1",
+            "jest-matcher-utils": "21.2.1",
+            "jest-message-util": "21.2.1",
+            "jest-snapshot": "21.2.1",
+            "p-cancelable": "0.3.0"
+          }
+        },
+        "jest-matcher-utils": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-matcher-utils/-/jest-matcher-utils-21.2.1.tgz",
+          "integrity": "sha512-kn56My+sekD43dwQPrXBl9Zn9tAqwoy25xxe7/iY4u+mG8P3ALj5IK7MLHZ4Mi3xW7uWVCjGY8cm4PqgbsqMCg==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "jest-get-type": "21.2.0",
+            "pretty-format": "21.2.1"
+          }
+        },
+        "jest-message-util": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-message-util/-/jest-message-util-21.2.1.tgz",
+          "integrity": "sha512-EbC1X2n0t9IdeMECJn2BOg7buOGivCvVNjqKMXTzQOu7uIfLml+keUfCALDh8o4rbtndIeyGU8/BKfoTr/LVDQ==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "micromatch": "2.3.11",
+            "slash": "1.0.0"
+          }
+        },
+        "jest-mock": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-mock/-/jest-mock-21.2.0.tgz",
+          "integrity": "sha512-aZDfyVf0LEoABWiY6N0d+O963dUQSyUa4qgzurHR3TBDPen0YxKCJ6l2i7lQGh1tVdsuvdrCZ4qPj+A7PievCw==",
+          "dev": true
+        },
+        "jest-regex-util": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-regex-util/-/jest-regex-util-21.2.0.tgz",
+          "integrity": "sha512-BKQ1F83EQy0d9Jen/mcVX7D+lUt2tthhK/2gDWRgLDJRNOdRgSp1iVqFxP8EN1ARuypvDflRfPzYT8fQnoBQFQ==",
+          "dev": true
+        },
+        "jest-resolve": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-resolve/-/jest-resolve-21.2.0.tgz",
+          "integrity": "sha512-vefQ/Lr+VdNvHUZFQXWtOqHX3HEdOc2MtSahBO89qXywEbUxGPB9ZLP9+BHinkxb60UT2Q/tTDOS6rYc6Mwigw==",
+          "dev": true,
+          "requires": {
+            "browser-resolve": "1.11.2",
+            "chalk": "2.1.0",
+            "is-builtin-module": "1.0.0"
+          }
+        },
+        "jest-resolve-dependencies": {
+          "version": "21.2.0",
+          "resolved": "https://registry.npmjs.org/jest-resolve-dependencies/-/jest-resolve-dependencies-21.2.0.tgz",
+          "integrity": "sha512-ok8ybRFU5ScaAcfufIQrCbdNJSRZ85mkxJ1EhUp8Bhav1W1/jv/rl1Q6QoVQHObNxmKnbHVKrfLZbCbOsXQ+bQ==",
+          "dev": true,
+          "requires": {
+            "jest-regex-util": "21.2.0"
+          }
+        },
+        "jest-runner": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-runner/-/jest-runner-21.2.1.tgz",
+          "integrity": "sha512-Anb72BOQlHqF/zETqZ2K20dbYsnqW/nZO7jV8BYENl+3c44JhMrA8zd1lt52+N7ErnsQMd2HHKiVwN9GYSXmrg==",
+          "dev": true,
+          "requires": {
+            "jest-config": "21.2.1",
+            "jest-docblock": "21.2.0",
+            "jest-haste-map": "21.2.0",
+            "jest-jasmine2": "21.2.1",
+            "jest-message-util": "21.2.1",
+            "jest-runtime": "21.2.1",
+            "jest-util": "21.2.1",
+            "pify": "3.0.0",
+            "throat": "4.1.0",
+            "worker-farm": "1.5.0"
+          }
+        },
+        "jest-runtime": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-runtime/-/jest-runtime-21.2.1.tgz",
+          "integrity": "sha512-6omlpA3+NSE+rHwD0PQjNEjZeb2z+oRmuehMfM1tWQVum+E0WV3pFt26Am0DUfQkkPyTABvxITRjCUclYgSOsA==",
+          "dev": true,
+          "requires": {
+            "babel-core": "6.26.0",
+            "babel-jest": "21.2.0",
+            "babel-plugin-istanbul": "4.1.5",
+            "chalk": "2.1.0",
+            "convert-source-map": "1.5.0",
+            "graceful-fs": "4.1.11",
+            "jest-config": "21.2.1",
+            "jest-haste-map": "21.2.0",
+            "jest-regex-util": "21.2.0",
+            "jest-resolve": "21.2.0",
+            "jest-util": "21.2.1",
+            "json-stable-stringify": "1.0.1",
+            "micromatch": "2.3.11",
+            "slash": "1.0.0",
+            "strip-bom": "3.0.0",
+            "write-file-atomic": "2.3.0",
+            "yargs": "9.0.1"
+          }
+        },
+        "jest-snapshot": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-snapshot/-/jest-snapshot-21.2.1.tgz",
+          "integrity": "sha512-bpaeBnDpdqaRTzN8tWg0DqOTo2DvD3StOemxn67CUd1p1Po+BUpvePAp44jdJ7Pxcjfg+42o4NHw1SxdCA2rvg==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "jest-diff": "21.2.1",
+            "jest-matcher-utils": "21.2.1",
+            "mkdirp": "0.5.1",
+            "natural-compare": "1.4.0",
+            "pretty-format": "21.2.1"
+          }
+        },
+        "jest-util": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-util/-/jest-util-21.2.1.tgz",
+          "integrity": "sha512-r20W91rmHY3fnCoO7aOAlyfC51x2yeV3xF+prGsJAUsYhKeV670ZB8NO88Lwm7ASu8SdH0S+U+eFf498kjhA4g==",
+          "dev": true,
+          "requires": {
+            "callsites": "2.0.0",
+            "chalk": "2.1.0",
+            "graceful-fs": "4.1.11",
+            "jest-message-util": "21.2.1",
+            "jest-mock": "21.2.0",
+            "jest-validate": "21.2.1",
+            "mkdirp": "0.5.1"
+          }
+        },
+        "jest-validate": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/jest-validate/-/jest-validate-21.2.1.tgz",
+          "integrity": "sha512-k4HLI1rZQjlU+EC682RlQ6oZvLrE5SCh3brseQc24vbZTxzT/k/3urar5QMCVgjadmSO7lECeGdc6YxnM3yEGg==",
+          "dev": true,
+          "requires": {
+            "chalk": "2.1.0",
+            "jest-get-type": "21.2.0",
+            "leven": "2.1.0",
+            "pretty-format": "21.2.1"
+          }
+        },
+        "pretty-format": {
+          "version": "21.2.1",
+          "resolved": "https://registry.npmjs.org/pretty-format/-/pretty-format-21.2.1.tgz",
+          "integrity": "sha512-ZdWPGYAnYfcVP8yKA3zFjCn8s4/17TeYH28MXuC8vTp0o21eXjbFGcOAXZEaDaOFJjc3h2qa7HQNHNshhvoh2A==",
+          "dev": true,
+          "requires": {
+            "ansi-regex": "3.0.0",
+            "ansi-styles": "3.2.0"
+          }
+        },
+        "strip-bom": {
+          "version": "3.0.0",
+          "resolved": "https://registry.npmjs.org/strip-bom/-/strip-bom-3.0.0.tgz",
+          "integrity": "sha1-IzTBjpx1n3vdVv3vfprj1YjmjtM=",
+          "dev": true
         }
       }
     },
-    "jest-changed-files": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-changed-files/-/jest-changed-files-21.1.0.tgz",
-      "integrity": "sha512-OnjMoORBVG9Jko6Bc3UGJPx9G1PNsETiqpQXZ6wPU3fk1gtxhKYE4Mgdk28ER/CWeg7bzGUcaragLf1lf1tzbQ==",
-      "dev": true,
-      "requires": {
-        "throat": "4.1.0"
-      }
-    },
     "jest-config": {
       "version": "21.1.0",
       "resolved": "https://registry.npmjs.org/jest-config/-/jest-config-21.1.0.tgz",
@@ -1760,12 +1981,6 @@
         "pretty-format": "21.1.0"
       }
     },
-    "jest-docblock": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-docblock/-/jest-docblock-21.1.0.tgz",
-      "integrity": "sha512-ai3olFJ/3cSd60klaRIcC/Cb44/RsJ69qS8uXxfWXEbnbDqjcbl5K8Z5ekfY15hgVZGSAiLz7pOwfjIBE/yJVw==",
-      "dev": true
-    },
     "jest-environment-jsdom": {
       "version": "21.1.0",
       "resolved": "https://registry.npmjs.org/jest-environment-jsdom/-/jest-environment-jsdom-21.1.0.tgz",
@@ -1793,20 +2008,6 @@
       "integrity": "sha512-4KvNzzXMXeapGaMWd+SL5e47zcMn8KTWjom6Fl3avxVXnbKS7abD1p4xWe4ToAZfgNoYNsQ9Av/mnWMnZK/Z4A==",
       "dev": true
     },
-    "jest-haste-map": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-haste-map/-/jest-haste-map-21.1.0.tgz",
-      "integrity": "sha512-a7chVtmpzRgRkYDL4eZgRuXZUlos1JOC7Dam3WryXGiD/1GNj+QONt6jcsAzDZohzs9XYg2EkjyGxIAXcNipBg==",
-      "dev": true,
-      "requires": {
-        "fb-watchman": "2.0.0",
-        "graceful-fs": "4.1.11",
-        "jest-docblock": "21.1.0",
-        "micromatch": "2.3.11",
-        "sane": "2.0.0",
-        "worker-farm": "1.5.0"
-      }
-    },
     "jest-jasmine2": {
       "version": "21.1.0",
       "resolved": "https://registry.npmjs.org/jest-jasmine2/-/jest-jasmine2-21.1.0.tgz",
@@ -1868,66 +2069,6 @@
         "is-builtin-module": "1.0.0"
       }
     },
-    "jest-resolve-dependencies": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-resolve-dependencies/-/jest-resolve-dependencies-21.1.0.tgz",
-      "integrity": "sha512-Xj0mzS+Gh6ERgf9ofr5/vuqtyvTh4pAp4aVe6OkiZ4cLxUl6zQ6wByXMX0CLq0hwojFYmwwt+v3+fOAV7PqHPg==",
-      "dev": true,
-      "requires": {
-        "jest-regex-util": "21.1.0"
-      }
-    },
-    "jest-runner": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-runner/-/jest-runner-21.1.0.tgz",
-      "integrity": "sha512-EXFqEQRHSo6ksBrT+vRNoBRfIVVepQF56JfTczzXLs+dIKcq3DDKaiMkkehBc2LdHzm/e63qbhz2aeQn64qqlA==",
-      "dev": true,
-      "requires": {
-        "jest-config": "21.1.0",
-        "jest-docblock": "21.1.0",
-        "jest-haste-map": "21.1.0",
-        "jest-jasmine2": "21.1.0",
-        "jest-message-util": "21.1.0",
-        "jest-runtime": "21.1.0",
-        "jest-util": "21.1.0",
-        "pify": "3.0.0",
-        "throat": "4.1.0",
-        "worker-farm": "1.5.0"
-      }
-    },
-    "jest-runtime": {
-      "version": "21.1.0",
-      "resolved": "https://registry.npmjs.org/jest-runtime/-/jest-runtime-21.1.0.tgz",
-      "integrity": "sha512-BNc1v8Cs6bjnti1JBCSGIJdSI/6MIGMMCiY+MpoyWXhoZGNLkUKGw7073lZtOo0PC/RZcXMDy1DcZXHH7YHKQw==",
-      "dev": true,
-      "requires": {
-        "babel-core": "6.26.0",
-        "babel-jest": "21.0.2",
-        "babel-plugin-istanbul": "4.1.5",
-        "chalk": "2.1.0",
-        "convert-source-map": "1.5.0",
-        "graceful-fs": "4.1.11",
-        "jest-config": "21.1.0",
-        "jest-haste-map": "21.1.0",
-        "jest-regex-util": "21.1.0",
-        "jest-resolve": "21.1.0",
-        "jest-util": "21.1.0",
-        "json-stable-stringify": "1.0.1",
-        "micromatch": "2.3.11",
-        "slash": "1.0.0",
-        "strip-bom": "3.0.0",
-        "write-file-atomic": "2.3.0",
-        "yargs": "9.0.1"
-      },
-      "dependencies": {
-        "strip-bom": {
-          "version": "3.0.0",
-          "resolved": "https://registry.npmjs.org/strip-bom/-/strip-bom-3.0.0.tgz",
-          "integrity": "sha1-IzTBjpx1n3vdVv3vfprj1YjmjtM=",
-          "dev": true
-        }
-      }
-    },
     "jest-snapshot": {
       "version": "21.1.0",
       "resolved": "https://registry.npmjs.org/jest-snapshot/-/jest-snapshot-21.1.0.tgz",
@@ -2870,19 +3011,99 @@
       }
     },
     "rollup": {
-      "version": "0.49.3",
-      "resolved": "https://registry.npmjs.org/rollup/-/rollup-0.49.3.tgz",
-      "integrity": "sha512-n/vHRX4GhMIyGZEQRANcSFVtvz99bSRbNMuoC33ar9f4CViqffyF9WklLb2mxIQ6I/uFf7wDEpc66bXBFE7FvA==",
+      "version": "0.50.0",
+      "resolved": "https://registry.npmjs.org/rollup/-/rollup-0.50.0.tgz",
+      "integrity": "sha512-7RqCBQ9iwsOBPkjYgoIaeUij606mSkDMExP0NT7QDI3bqkHYQHrQ83uoNIXwPcQm/vP2VbsUz3kiyZZ1qPlLTQ==",
       "dev": true
     },
     "rollup-plugin-buble": {
-      "version": "0.15.0",
-      "resolved": "https://registry.npmjs.org/rollup-plugin-buble/-/rollup-plugin-buble-0.15.0.tgz",
-      "integrity": "sha1-g8PonH/SJmx5GPQbo5gDE1Gcf9A=",
+      "version": "0.16.0",
+      "resolved": "https://registry.npmjs.org/rollup-plugin-buble/-/rollup-plugin-buble-0.16.0.tgz",
+      "integrity": "sha512-dPIvH9iK9AUGRrqpARL6TTNY85BJpc5OK5PiCAnFaRe7C1boRBVRXiL0SYsYNVnyYYPl6vu0lVSb722eMSw1Eg==",
       "dev": true,
       "requires": {
-        "buble": "0.15.2",
-        "rollup-pluginutils": "1.5.2"
+        "buble": "0.16.0",
+        "rollup-pluginutils": "2.0.1"
+      },
+      "dependencies": {
+        "acorn": {
+          "version": "3.3.0",
+          "resolved": "https://registry.npmjs.org/acorn/-/acorn-3.3.0.tgz",
+          "integrity": "sha1-ReN/s56No/JbruP/U2niu18iAXo=",
+          "dev": true
+        },
+        "ansi-styles": {
+          "version": "2.2.1",
+          "resolved": "https://registry.npmjs.org/ansi-styles/-/ansi-styles-2.2.1.tgz",
+          "integrity": "sha1-tDLdM1i2NM914eRmQ2gkBTPB3b4=",
+          "dev": true
+        },
+        "buble": {
+          "version": "0.16.0",
+          "resolved": "https://registry.npmjs.org/buble/-/buble-0.16.0.tgz",
+          "integrity": "sha512-Eb5vt1+IvXXPyYD1IIQIuaBwIuJOSWQ2kXzULlg5I83aLGF2qzcjRU2joYusnWFgAenvJ9xTOMvZvT0bb8BLbg==",
+          "dev": true,
+          "requires": {
+            "acorn": "3.3.0",
+            "acorn-jsx": "3.0.1",
+            "acorn-object-spread": "1.0.0",
+            "chalk": "1.1.3",
+            "magic-string": "0.14.0",
+            "minimist": "1.2.0",
+            "os-homedir": "1.0.2",
+            "vlq": "0.2.2"
+          }
+        },
+        "chalk": {
+          "version": "1.1.3",
+          "resolved": "https://registry.npmjs.org/chalk/-/chalk-1.1.3.tgz",
+          "integrity": "sha1-qBFcVeSnAv5NFQq9OHKCKn4J/Jg=",
+          "dev": true,
+          "requires": {
+            "ansi-styles": "2.2.1",
+            "escape-string-regexp": "1.0.5",
+            "has-ansi": "2.0.0",
+            "strip-ansi": "3.0.1",
+            "supports-color": "2.0.0"
+          }
+        },
+        "estree-walker": {
+          "version": "0.3.1",
+          "resolved": "https://registry.npmjs.org/estree-walker/-/estree-walker-0.3.1.tgz",
+          "integrity": "sha1-5rGlHPcpJSTnI3wxLl/mZgwc4ao=",
+          "dev": true
+        },
+        "minimist": {
+          "version": "1.2.0",
+          "resolved": "https://registry.npmjs.org/minimist/-/minimist-1.2.0.tgz",
+          "integrity": "sha1-o1AIsg9BOD7sH7kU9M1d95omQoQ=",
+          "dev": true
+        },
+        "rollup-pluginutils": {
+          "version": "2.0.1",
+          "resolved": "https://registry.npmjs.org/rollup-pluginutils/-/rollup-pluginutils-2.0.1.tgz",
+          "integrity": "sha1-fslbNXP2VDpGpkYb2afFRFJdD8A=",
+          "dev": true,
+          "requires": {
+            "estree-walker": "0.3.1",
+            "micromatch": "2.3.11"
+          }
+        },
+        "strip-ansi": {
+          "version": "3.0.1",
+          "resolved": "https://registry.npmjs.org/strip-ansi/-/strip-ansi-3.0.1.tgz",
+          "integrity": "sha1-ajhfuIU9lS1f8F0Oiq+UJ43GPc8=",
+          "dev": true,
+          "requires": {
+            "ansi-regex": "2.1.1"
+          }
+        },
+        "supports-color": {
+          "version": "2.0.0",
+          "resolved": "https://registry.npmjs.org/supports-color/-/supports-color-2.0.0.tgz",
+          "integrity": "sha1-U10EXOa2Nj+kARcIRimZXp3zJMc=",
+          "dev": true
+        }
       }
     },
     "rollup-plugin-commonjs": {
@@ -2987,16 +3208,6 @@
         "resolve": "1.1.7"
       }
     },
-    "rollup-pluginutils": {
-      "version": "1.5.2",
-      "resolved": "https://registry.npmjs.org/rollup-pluginutils/-/rollup-pluginutils-1.5.2.tgz",
-      "integrity": "sha1-HhVud4+UtyVb+hs9AXi+j1xVJAg=",
-      "dev": true,
-      "requires": {
-        "estree-walker": "0.2.1",
-        "minimatch": "3.0.4"
-      }
-    },
     "rollup-watch": {
       "version": "4.3.1",
       "resolved": "https://registry.npmjs.org/rollup-watch/-/rollup-watch-4.3.1.tgz",
@@ -3525,15 +3736,15 @@
       }
     },
     "typescript": {
-      "version": "2.5.2",
-      "resolved": "https://registry.npmjs.org/typescript/-/typescript-2.5.2.tgz",
-      "integrity": "sha1-A4qV99m7tCCxvzW6MdTFwd0//jQ=",
+      "version": "2.5.3",
+      "resolved": "https://registry.npmjs.org/typescript/-/typescript-2.5.3.tgz",
+      "integrity": "sha512-ptLSQs2S4QuS6/OD1eAKG+S5G8QQtrU5RT32JULdZQtM1L3WTi34Wsu48Yndzi8xsObRAB9RPt/KhA9wlpEF6w==",
       "dev": true
     },
     "uglify-js": {
-      "version": "3.1.1",
-      "resolved": "https://registry.npmjs.org/uglify-js/-/uglify-js-3.1.1.tgz",
-      "integrity": "sha512-f7DpmEgt/RYAKzQzcfahn3JYZHobDwTZCa8oixC7pweVGEIizTX2kTYdNWcdk00xsMJqUhI8RDAa9HXHXGhNxA==",
+      "version": "3.1.3",
+      "resolved": "https://registry.npmjs.org/uglify-js/-/uglify-js-3.1.3.tgz",
+      "integrity": "sha512-5ZUOgufCHjN2mBBLfz63UtWTP6va2sSzBpNCM+/iqI6RnPzEhANmB0EKiKBYdQbc3v7KeomXJ2DJx0Xq9gvUvA==",
       "dev": true,
       "requires": {
         "commander": "2.11.0",

src/reader/mol2/schema.d.ts

@@ -0,0 +1,67 @@
+/**
+ * Copyright (c) 2017 molio contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Column } from '../common/column'
+
+// Full format http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf
+// there are many records but for now ignore (pass over) all but the following
+// @<TRIPOS>MOLECULE
+// @<TRIPOS>ATOM
+// @<TRIPOS>BOND
+//
+// note that the format is not a fixed column format but white space separated
+
+export interface Molecule {
+    mol_name: string
+    num_atoms: number
+    num_bonds: number
+    num_subst: number
+    num_feat: number
+    num_sets: number
+    mol_type: string
+    charge_type: string
+    status_bits: string
+    mol_comment: string
+}
+
+export interface Atoms {
+    count: number,
+
+    atom_id: Column<number>,
+    atom_name: Column<string>,
+    x: Column<number>,
+    y: Column<number>,
+    z: Column<number>,
+    atom_type: Column<string>,
+
+    // optional in the format, assign UndefinedColumn if not available
+    subst_id: Column<number>,
+    subst_name: Column<string>,
+    charge: Column<number>,
+    status_bit: Column<string>
+}
+
+export interface Bonds {
+    count: number,
+
+    bond_id: Column<number>,
+    origin_atom_id: Column<number>,
+    target_atom_id: Column<number>,
+    bond_type: Column<string>,
+
+    // optional in the format, assign UndefinedColumn if not available
+    status_bits: Column<string>
+}
+
+export interface Structure {
+    molecule: Readonly<Molecule>,
+    atoms: Readonly<Atoms>,
+    bonds: Readonly<Bonds>
+}
+
+export interface File {
+    structures: Structure[]
+}