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I'm contemplating making a time investment in some computational chemistry tools for Julia, and LightGraphs is the obvious choice for representing molecular structure. However, [chirality](https://en.…
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Hi,
I really like the idea of this book.
Sadly, at least for me, the current build script does not correctly build the pdf.
I found in the git history this pdf version
https://github.com/f…
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Hi, first. thanks for developing a wonderful pipeline for scRNA-seq!
I'm trying to use docker image on docker hub
it works pretty well, but it always exited, even I used -itd option.
Is there so…
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Minimal example (RDKit 2020.09, Python 3.7)
```python
from rdkit import Chem
x = Chem.MolFromSmiles('CC(=O)[C@H](O)C')
x
```
![image](https://user-images.githubusercontent.com/17598902/1041358…
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**Submitting author:** @robashaw (Robert A. Shaw)
**Repository:** https://github.com/robashaw/libecpint
**Version:** v1.0.4
**Editor:** @poulson
**Reviewers:** @felipeZ, @lorenzo-rovigatti
**Managing…
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Hi,
Thanks for the great repo! I'm learning a lot from this.
It seems like the two-electron integrals produces a lot of zeros, even if the central positions are close to each other (or even exactl…
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**Submitting author:** @robashaw (Robert A. Shaw)
**Repository:** https://github.com/robashaw/libecpint
**Version:** v1.0.4
**Editor:** @poulson
**Reviewer:** @felipeZ, @lorenzo-rovigatti
**Archive:**…
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So I have an n-decane input model built from RMG and I converted to `.cti` format using cantera 2.4.0 on a Linux system. The file contains 283 species and 8753 reactions. Now I was trying to paralleli…
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In order to more easily judge how Fortran developers actually use Fortran in real production codes (this can be useful for issues like #25), let's maintain a list of popular open source Fortran projec…
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First of all, I would like to thank the developers of Reaktoro. I had the experience of coding a geochemical problem before and I know how it can be undoubtedly unstable. On the other hand, Reaktoro s…