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Hello,
I am wondering if the documentation of this project should reflect the fact that much of this API has been integrated into newer version of the RDKit?
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When running pip install ProteinShake in an empty env, version 0.2.1 gets installed.
Forcing a higher version using `pip install proteinshake==0.3.14`, as well as installing from GitHub directly (`…
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I am running example code snippet that throws an error
(base) hamza@mac Documents % ruby chem.rb
Traceback (most recent call last):
2: from chem.rb:1:in `'
1: from /System/Libra…
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# RDKit blog - The impact of single-atom changes on similarity
Mainly I just wanted to write “topologically complex”.
[https://greglandrum.github.io/rdkit-blog/posts/2024-05-14-similarity-and-centra…
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Hi!
I'm curious, is it possible to create wheels that would target pyodide in order to use rdkit as python package through pyscript? And if it is, do you think that it's a good idea to invest into …
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I'm currently working with fingerprints calculation in molecular dynamics trajectories.
To do this I need to convert protein and ligand in a pdb file for every single frame, and then reopen every fil…
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# RDKit blog - Clustering conformers
Tutorial on how to cluster molecular conformers.
[https://greglandrum.github.io/rdkit-blog/posts/2023-03-02-clustering-conformers.html](https://greglandrum.githu…
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**Describe the bug**
R-Group Decomposition problems
**To Reproduce**
core = 'CCCCCCCCC'
mol = 'CCCC1C(C1)CCCC'
rgd, fails = rdRGroupDecomposition.RGro…
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Hi there, thanks for sharing this code and also the code for shape-it, it is really great to see people supporting the open-source community! I have been meaning to try to learn/use rdkit in c++ for a…
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Hi, I want to build a protein-ligand system where the ligand has more than 150 atoms.
Here is my script:
```
def read protein(protein_file):
protein = pdbfile.PDBFile(protein_file)
retu…