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Hi Guys,
im in the midst of downloading the software. Im currently on windows but using WSL with Ubuntu.
I have got ADFR working (fact checked with prepare_receptor) and vina1.2.5 is installed but …
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According to the author (Greg Landrum) I believe the preferred way to install RDKit is
`conda install -c conda-forge rdkit`
which has the advantage that way you can use Pyton versions 3.8 and higher…
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**Is your feature request related to a problem? Please describe.**
No.
**Describe the solution you'd like**
Right now, it looks like rdkit-js only have the ability to do the Substructure Search.
…
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**Describe the bug**
while running mypy on a Python rdkit script, I got the reported error
**To Reproduce**
mypy some_rdkit_script.py
**Expected behavior**
no such error
**Screenshots**
N…
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**Describe the bug**
`lib/python3.12/site-packages/rdkit-stubs/Chem/rdchem.pyi`:
```python
class Mol(Boost.Python.instance):
# omitted
@staticmethod
def GetAtoms(m):
.…
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Currently, the latest version on PyPI is `2024.03.01`. However the RDKit version `2024.03.02` and `2024.03.03` [already exist](https://github.com/rdkit/rdkit/releases) on GitHub.
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description
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when I run the following line: `from mordred import Calculator, descriptors`
I get the following error:
`ImportError: cannot import name 'CalcPBF' from 'rdkit.Chem.rdMolDescript…
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## Expected Behavior
All explicit hydrogens are conserved when converting to OpenFF `Molecule`
## Current Behavior
`OFFMolecule` is constructed directly from `SmallMoleculeComponent._rdkit` with …
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**Description:**
When attempting to generate molecular structures using the `polygon` tool, I encountered a `FileNotFoundError` related to the missing `fpscores.pkl.gz` file. The following is the c…
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# RDKit blog - Setting up an RDKit development environment 1
It’s surprisingly straightforward
[https://greglandrum.github.io/rdkit-blog/posts/2023-03-17-setting-up-a-cxx-dev-env2.html](https://greg…