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# RESP charges calculation using Psikit (Psi4 + RdKit)
The Personal Homepage for Melchor Sanchez-Martinez. A research scientist with experience in project management and science management, passionat…
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We should add the section, so advanced users can skip certain notebooks / skip to certain sections.
Also rename the section (either "Learning Objectives" or "In this section you'll learn".
| Noteb…
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Maybe the deadline dates can be updated, or maybe the calls are closed and they should be moved to the archive?
### Biomedical Data Analyses Facilitated by Open Cheminformatics Workflows
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nglview and nglviewer natively support multiple crd and trajectory formats. The viewer in Galaxy only supports PDB. Mol2, SDF and Gro are supported datatypes for cheminformatics and computational chem…
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`mordred` is important to many cheminformatics tasks but is no longer being maintained. I have made a fork of `mordred` called [`mordred-community`](https://www.github.com/JacksonBurns/mordred-communi…
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Hi @partridgejiang, thanks to your help I've developed an application that uses Indigo for SMARTS searching. It's available at https://baoilleach.github.io/smartersmarts-js/. I plan to write a blog po…
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Currently, the interface to see which toolkits are being used is a bit clunky. The code I sent out to check this is here:
```from openforcefield.utils.toolkits import GLOBAL_TOOLKIT_REGISTRY, OpenE…
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Hello Pat,
Many thanks for sharing your work on Free Wilson analysis!
I am trying it out.
1. I cloned your repository onto my computer.
2. I created a new rdkit environment by "conda create -c…
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There are a lot of possible databases beyond PQR and PDB:
- [ ] Materials Project
- [ ] PubChemQC http://pccdb.org/
- [ ] Crystallographic Open Database
- [ ] ZINC
- [ ] MOF database
Maybe a…