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Some molecules such as CO are being miss-classified.
In this case, CO should be considered inorganic but it's classified as organic.
The filter applied in principle should be able to establish this …
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**Is your feature request related to a problem? Please describe.**
When using the molecule enumeration methods (`enumerate_tautomers`, `enumerate_stereoisomers`, `enumerate_protomers`), it has come t…
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Hi,
Dora and I have been working at the "Ketone" synthesis. And for part of our final superlab project, we want to look at 3 modifications of the "Ketone" that make it an even better potential drug. …
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Still being edited
More info coming - put posting before I forget
![thoughts from klaus muller talk](https://cloud.githubusercontent.com/assets/2626599/25259046/e876d2e2-2686-11e7-802f-2d6b7ca1c33…
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Get goodsell style PDBs with configurable colors from a PDB entry code.
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Dear Sir,
I was just wandering about '[Users-tailored pairing docking](https://github.com/HBioquant/DiffBindFR?tab=readme-ov-file#userdefine)'. As in the description, "Run the job array with total…
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We're seeing the following error in `test_fah.py` when using [BACE ligands](https://github.com/choderalab/perses/blob/master/perses/data/bace-example/Bace_ligands_shifted.sdf) in `test_pipeline_small_…
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The enamine building block file changes with time. Since the molecules in the building block file is used as a key, will the decryption of the preprocessed file work in the future?
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Hi,
I am interested in calculating the gyration tensor, principal moments, and asphericity of a cluster of molecules over time. At certain points, some molecules cross a periodic boundary, and that…
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### 🔖 Feature description
Support for additional molecules found in the Hitran database (particularly acetone, please).
(There may be a good reason they're not there already, please ignore if that…