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Hi, thanks for trying rdkit-js, I was wondering if you had any feedback on its usage?
- Were some features missing?
- How could its usage be improved?
- Anything else you would like to see in rdk…
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Hi, thanks for trying rdkit-js, I was wondering if you had any feedback on its usage?
- Were some features missing?
- How could its usage be improved?
- Anything else you would like to see in rdk…
-
# Generalized substructure search | RDKit blog
Using advanced query features
[https://greglandrum.github.io/rdkit-blog/tutorial/substructure/2021/08/03/generalized-substructure-search.html](https://…
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```bash
iaacornus@sysmain ~ [1]> conda install -c conda-forge dockstring
Channels:
- conda-forge
- bioconda
- defaults
Platform: linux-64
Collecting package metadata (repodata.json): done
S…
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**Describe the bug**
clang issues `-Wdocumentation` warnings to some of the C++ docstrings.
e.g.
https://github.com/rdkit/rdkit/blob/d6171aaade470100605f3e99918d31cd46a09199/Code/RDGeneral/Di…
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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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**Describe the bug**
Trying to read this corrupted smart rxn I have the following error is there a workaround ?
There are 9 cases like this in USPTO 1M dataset.
one example:
```'C([O:4][CH2:5][…
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**Describe the bug**
On molecules (V3K input) where the atoms aren't indexed from 1, stereo groups are not found. Or more precisely, they _are_ found, but only if the atom indices inside the e.g. `…
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doing the following install as of today on an ubuntu 18.04.2 LTS
bash /tmp/Anaconda3-2019.03-Linux-x86_64.sh
conda create -c rdkit -n my-rdkit rdkit
conda activate my-rdkit
conda install -c rdki…
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### Discussed in https://github.com/rdkit/rdkit/discussions/6323
Originally posted by **bwolfe-benchling** April 27, 2023
When trying to assess the quality of coordinates generated for molecul…