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* Sameer's prototype code [sameer_prototype_chem.py](https://gitlab.com/pdbe/ccd_utils/blob/master/sameer_prototype_chem.py) has procedure for setting chirality from the chem_comp_atom.pdbx_stereo_config value
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* *27 May 2017*:
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* Try the procedure from [sameer_prototype_chem.py](https://gitlab.com/pdbe/ccd_utils/blob/master/sameer_prototype_chem.py) commit :pen_fountain: |
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* Try the procedure from [sameer_prototype_chem.py](https://gitlab.com/pdbe/ccd_utils/blob/master/sameer_prototype_chem.py)
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* commit [d4cd4046](https://gitlab.com/pdbe/ccd_utils/commit/d4cd40468c2fc999be8a92bd4fc095f5b27491bb) "Adapt procedure from sameer_prototype_chem.py to set the chirality of the rdkit atoms."
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* failure [commit message](https://gitlab.com/pdbe/ccd_utils/commit/d4cd40468c2fc999be8a92bd4fc095f5b27491bb) includes details.
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* the change sorts the inchikey match for GLU and SAC but GLC MAN remain problematic with end of inchikey not matching. GLU and SAC are simple with one chiral centre.
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* likely reason is that the pdbx_stereo_config is based on a different atom order from rdkit. |