Interactive Parallel Computing with IPython
RDKit
| Interactive Parallel Computing with IPython | RDKit | |
|---|---|---|
| - | 3 | |
| 2,551 | 2,427 | |
| 0.4% | 1.8% | |
| 8.2 | 9.5 | |
| about 1 month ago | 2 days ago | |
| Jupyter Notebook | HTML | |
| GNU General Public License v3.0 or later | BSD 3-clause "New" or "Revised" License |
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Interactive Parallel Computing with IPython
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Tracking mentions began in Dec 2020.
RDKit
- rdkit: RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
- Free Solvent Accessible Surface Area
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What to do about GPU packages on PyPI?
I agree. So many times I have had to reinstall rdkit using homebrew and link it again and again. Although, you can now install rdkit via pip: pip install rdkit-pypi
GitHub Issue: https://github.com/rdkit/rdkit/issues/1812#issuecomment-8088...
What are some alternatives?
Dask - Parallel computing with task scheduling
Biopython - Official git repository for Biopython (originally converted from CVS)
NetworkX - Network Analysis in Python
zipline - Zipline, a Pythonic Algorithmic Trading Library
orange - 🍊 :bar_chart: :bulb: Orange: Interactive data analysis
Numba - NumPy aware dynamic Python compiler using LLVM
Pandas - Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
SymPy - A computer algebra system written in pure Python