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Hello,
Thank you for your work on this. I am finding it very useful for my research.
I am curious what you are intending with the repeated to/from RDKit Mol in your canonicalization routine. Cou…
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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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Hi Thanks for your project.
I'm currently using Jetson TX2.
It seems that without anaconda (supposedly anaconda doesn't support arm64 arch), rdkit cannot be installed.
Is rdkit necessary?
Can pa…
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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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# 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…
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At the [web page](https://zarbi.chem.yale.edu/ligpargen/) of the web-based Ligpargen service, it is written "Maximum ligand size allowed is 200 atoms". This is understandable. However, I thought naive…
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I get a dictionary KeyError when calling espaloma_charge -i "GPC_1RDS.mol2":
```
"espaloma_charge/utils.py", line 55, in fp_rdkit
HYBRIDIZATION_RDKIT[atom.GetHybridization()]
KeyError: rdkit.Che…
nezix updated
10 months ago
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Hi, I have the following problem.
I want to create a simulation in which, in addition to the protein structure, there are several different small ligands. For this purpose, to assign them a force fie…
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**Is your feature request related to a problem? Please describe.**
It's hard to know the types of the inputs and outputs to various functions
This forces us to alt-click to jump to definition into t…
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**Describe the bug**
Upgrading to 2023.9.6 fails mypy in my pre-commit when importing `FilterCatalogParams`:
```
/home/jacobhucker/miniforge3/envs/min_rep_issue/lib/python3.11/site-packages/rdkit-s…