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When I used boltz-1 to predict the structure of a protein-ligand complex, the protein structure is fine, but the ligand pose is very distorted and rather remote from the pose in a reference x-ray crys…
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**Describe the bug**
For the same compounds with the same chirality, Chemprop gives two different predictions depending on which SMILES is used. This is caused when the atom ordering of the compounds…
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**Configuration:**
- RDKit Version:
- Operating system:
- Python version (if relevant):
- Are you using conda?
- If you are using conda, which channel did you install the rdkit from?
…
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I'm a senior scientist at Merck, which is part of the MLPDS Consortium. We would like a new feature to optionally ignore chirality.
**Is your feature request related to a problem? Please describe.*…
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The current data preprocessing module only supports SMILES strings as input and generates a limited set of molecular descriptors. Is it possible to expand the module to support other molecular input f…
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Thanks a lot for sharing your project.
Are there any example scripts for generating SMILES strings via the decoder of SMI-TED289M? Thank you once again.
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Hi there, thank you for the great JAX implementation of DimeNet!
I wanted to ask if there are any more in-depth tutorials for using this repository with additional data. I have molecules in the for…
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### Virtual library cleaning: Removing Boc-, Fmoc-, and tbutyl ester- protecting groups from molecule libraries.
The Python script [deprotect.py](https://github.com/user-attachments/files/1750667…
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**Configuration:**
- RDKit Version: 2018.09.1
- Operating system: Windows10 subsystem linux debian
- Python version (if relevant):
- Are you using conda?
- If you are using conda, wh…
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(***Feel free to close once answered***)
With every drug, we have a matching PubChem identifier, why do we have both IDs when one of them is publicly available and searchable already? Is this just…