bccb
RDKit
bccb | RDKit | |
---|---|---|
- | 3 | |
594 | 2,427 | |
- | 1.8% | |
4.4 | 9.5 | |
3 months ago | 1 day ago | |
Python | HTML | |
- | BSD 3-clause "New" or "Revised" License |
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bccb
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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?
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
Biopython - Official git repository for Biopython (originally converted from CVS)
SciPy - SciPy library main repository
NetworkX - Network Analysis in Python
orange - 🍊 :bar_chart: :bulb: Orange: Interactive data analysis
Interactive Parallel Computing with IPython - IPython Parallel: Interactive Parallel Computing in Python
Numba - NumPy aware dynamic Python compiler using LLVM
dask-memusage - A low-impact profiler to figure out how much memory each task in Dask is using
Dask - Parallel computing with task scheduling