 JonStargaryen
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7b41d800c0
use for of to check non-metals
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4 lat temu |
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JonStargaryen
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58e0ba016e
rename to atoms/chem_comp and bonds/chem_comp
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4 lat temu |
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JonStargaryen
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b8f168ebf5
iterators
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4 lat temu |
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JonStargaryen
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560c26c73f
wip mol2
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4 lat temu |
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JonStargaryen
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17349b8529
sybyl atom types
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JonStargaryen
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78c9dda257
wip sybyl
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JonStargaryen
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20450e352f
wip sybyl
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4 lat temu |
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JonStargaryen
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9559c22858
mol2 encoder reports bonds again
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JonStargaryen
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fbaaa57ca2
sybyl criteria
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4 lat temu |
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JonStargaryen
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b0113d6189
mol2: charges, fix to actually use label_atom_id
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4 lat temu |
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JonStargaryen
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da1fa03a5f
fix mol2 substructure line
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4 lat temu |
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JonStargaryen
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48d0418f0e
mol writing with inline charges and chiral flag
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4 lat temu |
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JonStargaryen
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e39c7c4e98
move encoders to mol-io
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4 lat temu |
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JonStargaryen
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526f7700b2
cleanup
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4 lat temu |
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JonStargaryen
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56f4c8775f
cleanup
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4 lat temu |
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JonStargaryen
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bc6d2112e2
refactoring
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4 lat temu |
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JonStargaryen
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895e2ede2d
mol2 stub
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4 lat temu |
