grimme-lab/PubGrep

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Python
License
MIT License
Created over 1 year ago
Updated 4 months ago

grimme-lab/PubGrep

grimme-lab

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Simple script (implemented in Python and Bash) using the PUG REST API to automatically get compounds and compound information from the PubChem database, based on readily available input data.

xtb

Semiempirical Extended Tight-Binding Program Package

xtb-python

Python API for the extended tight binding program package

crest

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

dxtb

Efficient And Fully Differentiable Extended Tight-Binding

xtb_docs

qc2-teaching

Resources for teaching quantum chemistry courses in Bonn

stda

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

nlopt-f

Fortran bindings for the NLopt library

CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

xtb4stda

sTDA-xTB Hamiltonian for ground state

mctc-lib

Modular computation tool chain library

CPCM-X

Extended conductor-like polarizable continuum solvation model

MindlessGen

Mindless molecule generator in a Python package.

numsa

Solvent accessible surface area calculation

orca.vim

Syntax highlighting for Orca input files in vim

multicharge

Electronegativity equilibration model for atomic partial charges

gcp

Geometrical Counter-Poise Correction

blas-interface

Interface declarations for basic linear algebra subprograms

DRACO

Dynamic Radii Adjustment for COntinuum Solvation

rmsd-tool

Tool to calculate the root mean square deviation between molecular structures

enso

energetic sorting of conformer rotamer ensembles

xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations

ml4nmr

Machine learning-based correction for computed NMR chemical shifts

cefine

commandline define

wB97X-3c

Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.

ptb

Density matrix (P) tight-binding (TB)

CRENSO

Scripts to automate CREST and CENSO for calculating various properties

avogadro-container

Container version of avogadro1 for distros not supporting avogadro1 anymore

lnqm

Large scale lanthanoid dataset

mstore

Molecular structure store for testing

homebrew-qc

Brew formulas for xtb and related quantum chemistry programs

wp12-teaching

Resources for teaching quantum chemistry courses in Bonn

newspecmatch

A small tool for the quantitativ comparison of IR spectra.

gbsa-parameters

Parameter files for the GBSA implicit solvation model

confrank

ConfRank - Enhancing conformer ranking using pairwise training

qvSZP

Tool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.

benchmark-HS13L

A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements

benchmark-LNCI16

A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms) | Please read the README.md carefully

bch616-teaching

This project contains the resources used for teaching the Bachelor of Science course "Computational Chemistry" (Elective Module BCh 6.1.6) at the university of Bonn.

benchmark-solvMPCONF196

Geometries of the solvMPCONF196 benchmark set https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27248

ArchitectorWrapper

NumgradPy

Calculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.

mol-entropy

A collection of input geometries used in https://doi.org/10.26434/chemrxiv.13626083.v1

lapack-interface

Interface declarations for linear algebra package