... | ... | @@ -21,6 +21,6 @@ |
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* Kekulize(mol);
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* assignChiralTypesFrom3D(mol);
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* assignStereochemistry(mol,true,true)
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* compute2DCoords(mol)
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* ~~compute2DCoords(mol)~~
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* this should also get rid of `WARNING: Omitted undefined stereo` message as RDKit would do its own stereo centre assignment.
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* will need ideal coordinates for this. |
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\ No newline at end of file |