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Lightly edited discussion, migrated from slack:
@avirshup:
> [...] we're trying to limit the scope to _3D geometry-based_ computational chemistry. So we'd like this file format to support MD, dockin…
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Hi wonderful OpenBabel contributors,
We at the[ MDAnalysis project](https://www.mdanalysis.org/) are developing an OpenBabel to MDAnalysis [converter](https://github.com/MDAnalysis/mda-openbabel-co…
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I got errors after I ran the following command. How can I resolve this error? This error comes from the invalid use of lan().
jamessungjinkim$ python training.py
Traceback (most recent call last):
…
jskDr updated
7 years ago
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When creating structural similarity networks using chemViz2, the resulting edges don't have an attribute for Tanimoto similirity. The only attribute I see is `shared interaction` which is set to simia…
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Due Friday
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when I run vsflow in the miniconda, it shows: 'vsflow' not an internal or external command, nor is it a executable program or batch file
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Hi,
I work in the bioinformatics field and I found your tool very interesting.
I saw that a reaction can be written as:
- `reactant>>product`
- `reactant>spectator>product`
In biology and b…
0m1n0 updated
11 months ago
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Dear Patrick,
Maybe some other algorithms are more adapted to molecular datasets.
```
Butina, Darko. "Unsupervised data base clustering based on daylight's fingerprint and Tanimoto similarity: …
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I wanted to open this one up to discussion.
DeepChem has built up a variety of high-quality models, some of which can actually get quite far with the limited public data out there. Today, we can ta…
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Hi,
Can you please give some details on how to use this repo?