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**Is your feature request related to a problem? Please describe.**
It seems that it is not possible to obtain an InChI Key from a molecule with the same options as in Python.
**Describe the soluti…
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This concept is currently being used out in the wild but is not found in the schema. It seems sufficiently useful, and no term of same meaning already exists in schema.
Recommendation: add concept…
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Hi, I find chemfiles can not load xyz files from qm9. For example:
```
5
gdb 1 157.7118 157.70997 157.70699 0. 13.21 -0.3877 0.1171 0.5048 35.3641 0.044749 -40…
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### Describe your feature request precisely
Hi!
Unfortunately the way how to create chemical drawings as molecules and reaction schemes is still very cumbersome. The current editor isn't that mighty…
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Dear InChI Isotopologue and Isotopomer Development Team,
thanks for your initiative to develop enhanced specifications within the regular InChI standard for representing isotopic species.
We are…
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Now, we issue "fake" IDs that look like KEGG, with high numbers (e.g. C80067). This is confusing and should be changed to something like COCO:C00001 (COCO for COmponent-COntribution).
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When generating an InChI key for a molecule with incomplete valence (e.g., CH3 radical), `openbabel` always generates the InChI key corresponding to the molecule with additional hydrogens, even with t…
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publication: https://academic.oup.com/nar/article/51/D1/D1288/6761740
example drug record: http://drugmap.idrblab.net/data/drug/details/DM6A0X7
download page: http://drugmap.idrblab.net/full-data-do…
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Make a tool which downloads pathways from https://pathbank.org/downloads, filters out the pathways which don't include any compound from our database (reduced PubChem) and produce pathway-compound pai…
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As noted in #456 there are many cases of 2 chebis having the same inchi
One way to tackle this is to break down into cases where we can use the structure of the inchi. For example, these are cases …