mettlyz

Pinned Repositories

AutoSynRoute
Language:Python10
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
10
basis_set_exchange
A repository for quantum chemistry basis sets
Language:Python10
cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
Language:Groovy00
ChemDataExtractor
Automatically extract chemical information from scientific documents
Language:Python00
chemdataextractor-uvvis2018
ChemDataExtractor toolkit tailored towards UV/vis absorption spectroscopy peak data
Language:HTML10
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Language:Python00
pyberny
Molecular structure optimizer
Language:Python00
pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Language:Python00
sella
A Python software package for saddle point optimization and minimization of atomic systems.
Language:Python00

mettlyz's Repositories

mettlyz/AutoSynRoute
Language:Python10
mettlyz/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
10
mettlyz/basis_set_exchange
A repository for quantum chemistry basis sets
Language:Python10
mettlyz/chemdataextractor-uvvis2018
ChemDataExtractor toolkit tailored towards UV/vis absorption spectroscopy peak data
Language:HTML10
mettlyz/cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
Language:Groovy00
mettlyz/ChemDataExtractor
Automatically extract chemical information from scientific documents
Language:Python00
mettlyz/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Language:Python00
mettlyz/pyberny
Molecular structure optimizer
Language:Python00
mettlyz/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Language:Python00
mettlyz/sella
A Python software package for saddle point optimization and minimization of atomic systems.
Language:Python00
mettlyz/kuka_workflow_tantalus
mettlyz/mlatom
AI-enhanced computational chemistry
mettlyz/Moleidoscope
Molecular kaleidoscope
mettlyz/molPX
IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook
mettlyz/optking
optking: A Python version of the PSI4 geometry optimization program by R.A. King
mettlyz/pdbfixer
PDBFixer fixes problems in PDB files
mettlyz/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Language:C++
mettlyz/pyscf
Python module for quantum chemistry
Language:Python
mettlyz/pyscf_TDDFT_ris
TDDFT-ris for PySCF
mettlyz/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
mettlyz/rdkit
The official sources for the RDKit library
mettlyz/roa
Tools to work with psi4 for vibrational Raman optical activity
mettlyz/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
mettlyz/synthia
📈 🐍 Multidimensional synthetic data generation in Python