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Dear Adam,
I can't install pyradex and make it to go through tests. I am installing it into conda environment since I don't have root access on most machines.
Steps to reproduce:
```
conda c…
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**Is your feature request related to a problem? Please describe.**
I want to display a molecule in 3D via [ThreeJS](https://threejs.org/examples/webgl_loader_pdb.html) and the [PDBLoader](https://thr…
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Error occurs while I update the postgresql database, how to solve it ? Thank you !
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Is it possible to kekulize structure with kekule? I want import structure (from e.g. molfile) with aromatic bond and export it as a conjugated single-double bonds. Or do you know any js-lib (which can…
rmrmg updated
6 years ago
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We have many download files and users don't understand which file they should use. I propose we specify use cases.
Example:
The download files you should use are specified by use cases below.
What…
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**Background**
Current implementation has a lack of text formatting features implemented in other chemical formats (CDX/CDXML).
Mostly it's related to paragraph-formatting features: indents, and lef…
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https://www.ebi.ac.uk/chembl/api/data/docs
https://www.ebi.ac.uk/chembl/ws
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**Describe the bug**
Export to MOL of Double/Aromtic bond wrapped to R-Group fragment causes exception
**Steps to Reproduce**
1. Load from file: [Double-Aromatic in R-Group.zip](https://github.co…
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It would be great to support Desmond trajectories. Perhaps this could just be done via VMD's molfiles plugins?
Here are some examples trajectories:
MDtraj uses a tiny one in its tests:
https://z…
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Dear CDK developers,
when I try to parse this MOL file taken from the Supernatural II natural products database, [SupernaturalII_SN00236617.txt](https://github.com/cdk/cdk/files/11233812/Supernatur…