Commit History

Author SHA1 Message Date
  JonStargaryen a22362bac8 hydrogen flag 4 years ago
  JonStargaryen 298b283686 revert config 4 years ago
  JonStargaryen 14f4de2e3f revert config 4 years ago
  JonStargaryen 9bde4c40b0 enforce first model 4 years ago
  JonStargaryen 61390cb64f group by query 4 years ago
  JonStargaryen 017676c148 path TODO 5 years ago
  JonStargaryen 526f7700b2 cleanup 5 years ago
  JonStargaryen 220e01106f lint 5 years ago
  JonStargaryen 240de5b24d cleanup 5 years ago
  JonStargaryen 17a001427b spelling 5 years ago
  JonStargaryen a423970b9c basic ligand writing 5 years ago
  JonStargaryen 56f4c8775f cleanup 5 years ago
  JonStargaryen 5ed4aa0fae SdfFile tweaks 5 years ago
  JonStargaryen 4f4245b895 sdf def, reader, spec 5 years ago
  JonStargaryen bc6d2112e2 refactoring 5 years ago
  JonStargaryen 3b2b87d264 tweaks to sdf output 5 years ago
  JonStargaryen 7cfdc8ab1b lint 5 years ago
  JonStargaryen 52e011ade9 wip query mode 5 years ago
  JonStargaryen 895e2ede2d mol2 stub 5 years ago
  JonStargaryen 3a25769a94 style 5 years ago
  JonStargaryen 5db4b48a86 putative check for compatible encoding 5 years ago
  JonStargaryen 40bbd87c4e unique group check 5 years ago
  JonStargaryen fb7dd66600 cleanup 5 years ago
  JonStargaryen e12dc2b089 tweak mapping 5 years ago
  JonStargaryen 78242b18c3 hydrogen handling 5 years ago
  JonStargaryen 9043e4c8e1 propagate atoms only if present 5 years ago
  JonStargaryen 54b5e3a0cc hydrogen option 5 years ago
  JonStargaryen b6719a2f57 always write error category 5 years ago
  JonStargaryen 087d5fbb68 stub for sdf writing 5 years ago
  JonStargaryen 8e350617f2 wip sdf 5 years ago