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PyTorch makes it much easier than Tensorflow to define dynamic models. Some cheminformatics deep models (notably http://pubs.acs.org/doi/abs/10.1021/ci400187y) are very dynamic and may be easier to im…
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Hi, I am glad that see we have similar thought of curating these.
I have tried creating an awesome-cheminformatics before.
https://github.com/hsiaoyi0504/awesome-cheminformatics
However, I don't ha…
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https://github.com/mcs07/MolVS
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I'm in ipython, working through my first tutorial -Graph Convolutions For Tox21. When I get to the line to import deepchem as dc, it expands and does a lot of things, and gives me what looks like an …
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Molecular descriptor
https://github.com/mordred-descriptor/mordred
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Hi,
I use this to create new `Molecule` objects:
```python
from htmd.molecule.molecule import Molecule
mol = Molecule('filename')
```
Per documentation, `Molecule` module first assumes `fi…
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I'm looking into differences of calculations for several chemistry software, in particular Logp.
Since Alogp is a common Qsar model based on atom center fragments contributions like described in [A.K…
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To celebrate [World Malaria Day 2018](https://www.worldmalariaday2018.org/) we are on this page highlighting what Open Source Malaria (OSM) contributors are doing to fight this terrible disease.
We…
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The /usr/local/bin/borg link is used by 2 independent formula: "brew install borg" and "brew cask install borgbackup"
brew info borg
Terminal based search engine for bash commands
https://github…