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* start with a stub implementation and unit tests [Commit 5773ff0e](https://gitlab.com/pdbe/ccd_utils/commit/5773ff0e2b3f560ad344777452a567a88e57cf45)
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* initial implementation [Commit 7eb159fe](https://gitlab.com/pdbe/ccd_utils/commit/7eb159fedf4cc0cea5b3c53b92ca24995433664b)
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* writes sdf files with the "ideal" coordinates successfully
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* these sdf files can be read by Mogul and the atoms are labelled with their PDB atom name. For instance reading `tests_out/ATP.ideal_withH.sdf` |
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* these sdf files can be read by Mogul and the atoms are labelled with their PDB atom name. For instance reading `tests_out/ATP.ideal_withH.sdf` and selecting atom labels on results in:
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* 
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* many things left to to do
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* is this a sdf or a mol file?
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* set sensible title for the molecule in the file
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* what about the method line
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* need option not to write hydrogen atoms
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* need option to write exptl coords rather than ideal |
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