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… specific API (need interfaces) may be added in future.
…point,SBV=bond vector) we don't yet handle. We can store whether an Sgroup is expanded easily but the others will need additional classes. Since these only seem to be used by more complex (e.g. peptide) contractions they are ommitted for now.
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Never mind my comments... they are not requests. Code looks good. I will now try to apply it locally. |
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Applied (rebased) and pushed. |
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Adds preliminary support for Molfile Sgroups. Currently only round tripping and rendering. Rendering is limited to polymer brackets but I plan on adding the other rendering parts later this week.
Lots more todo but gives us a start. I've wanted to add this for some time and meeting Venkat at the ACS he said they couldn't use CDK in ChEBI because it didn't display Sgroups.