pyar
xyz2mol
pyar | xyz2mol | |
---|---|---|
1 | 1 | |
19 | 237 | |
- | 3.4% | |
3.3 | 1.5 | |
6 months ago | about 2 months ago | |
Python | Python | |
GNU General Public License v3.0 only | MIT License |
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pyar
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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
xyz2mol
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CIF to 2D diagram
There are cases where bond order has to be corrected. Beside a manual correction, an alternative route is to shred all information by passing to .xyz submitted to xyz2mol by Jensen et al. (a video with Jensen presenting the tool at a RDKit meeting in 2020). This safety net works especially well in absence of organometallic structures.
What are some alternatives?
deepqmc - Deep learning quantum Monte Carlo for electrons in real space
CalcUS - Quantum Chemistry Web Platform
octadist - A tool for calculating distortion parameters in coordination complexes.
cclib - Parsers and algorithms for computational chemistry logfiles
ScaffoldGraph - ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
denorm - Denormalized and aggregated tables for PostgreSQL.
ccinput - Computational Chemistry Input Generator
nablaDFT - nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
OpenChem - OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
VASP-MXenes - Python scripts used for my master's thesis "Tuning MXenes towards their Use in Photocatalytic Water Splitting."