pyar
deepchem
| pyar | deepchem | |
|---|---|---|
| 1 | 4 | |
| 19 | 5,140 | |
| - | 2.1% | |
| 3.3 | 9.9 | |
| 6 months ago | 7 days ago | |
| Python | Python | |
| GNU General Public License v3.0 only | MIT License |
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pyar
-
Help-Can't find library
What do you mean I can't install it? What did you try? Cuz I just found the repo and the instructions are pretty clear
deepchem
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Query
You can see a number of splitter implementations from the DeepChem package here. The code is quite elaborate but for your case it may not need to be. Still, if you can use their package for splitting that would be easiest.
- Deepchem – Democratizing Deep-Learning for Drug Discovery
- Deepchem dataset load_tox21()
- How do I transition into bioinformatics from a senior software engineer (14 years of experience)?
What are some alternatives?
xyz2mol - Converts an xyz file to an RDKit mol object
torchdrug - A powerful and flexible machine learning platform for drug discovery
deepqmc - Deep learning quantum Monte Carlo for electrons in real space
octadist - A tool for calculating distortion parameters in coordination complexes.
bidd-molmap - MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
cclib - Parsers and algorithms for computational chemistry logfiles
OpenWorm - Repository for the main Dockerfile with the OpenWorm software stack and project-wide issues
denorm - Denormalized and aggregated tables for PostgreSQL.
chemicalx - A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
nablaDFT - nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
pytorch_tempest - My repo for training neural nets using pytorch-lightning and hydra