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amdock-win

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

analysis-scripts

This is a repository for the analysis scripts I commonly use for my PhD research.

apbs

Software for biomolecular electrostatics and solvation calculations

arpeggio

Calculation of interatomic interactions in molecular structures

auto-gpt

An experimental open-source attempt to make GPT-4 fully autonomous.

auto3d_pkg

autodock-gpu

AutoDock for GPUs using OpenCL

awesome-materials-informatics

Curated list of known efforts in materials informatics

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

bfee2

binding free energy estimator 2

bientropy

BiEntropy Randomness Metrics for Python

bientropy-1

biopep

Search, molecular modeling and molecular docking of peptides.

cafe_plugin

a VMD plugin for binding affinity prediction using end-point free energy methods

ccinput

Computational Chemistry Input Generator

cefine

commandline define

chemfiles

Library for reading and writing chemistry files

chemtsv2

Refined and extended version of ChemTS

chiraltube

Chiraltube is a small python code that prints atomic coordinates for different nanotube and nanoribbon structures in special .xyz files for their usage in other visualization, simulation or calculation software.

cif2cell

Generating geometries for electronic structure calculations from CIF files.

citable-data

Data, in citable form, produced by the Coudert research group

coletaprod

Extração e navegação de registros presentes nos curriculos Lattes

complete-python-3-bootcamp

Course Files for Complete Python 3 Bootcamp Course on Udemy

coulomb_matrix_medium_blogpost

Accompanying material for the medium post 'Teaching AI to do Quantum Mechanics

covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

cp2k_editor

CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.

crest

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

critic2

Analysis of quantum chemical interactions in molecules and solids.

datamol

Molecular Manipulation Made Easy.

dftk.jl

Density-functional toolkit