pyar VS xyz2mol

Compare pyar vs xyz2mol and see what are their differences.

pyar

Python program for aggregation and reaction (by anooplab)
Reactions Python computational-chemistry Aggregation nanocluster tabu-search global-optimization quantum-chemistry
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xyz2mol

Converts an xyz file to an RDKit mol object (by jensengroup)
computational-chemistry
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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

Posts with mentions or reviews of pyar. We have used some of these posts to build our list of alternatives and similar projects.

xyz2mol

Posts with mentions or reviews of xyz2mol. We have used some of these posts to build our list of alternatives and similar projects.
  • CIF to 2D diagram
    1 project | /r/crystallography | 16 Feb 2023
    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?

When comparing pyar and xyz2mol you can also consider the following projects:

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."

pyar vs deepqmc xyz2mol vs CalcUS pyar vs octadist xyz2mol vs cclib pyar vs cclib xyz2mol vs ScaffoldGraph pyar vs denorm xyz2mol vs ccinput pyar vs nablaDFT xyz2mol vs OpenChem pyar vs psi4 xyz2mol vs VASP-MXenes