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dockecr

dockECR: open consensus docking and ranking protocol for virtual screening of small molecules

docking-and-virtual-screening-assays

This is a repository of various scripts and meta-scripts that could be written in bash and python programming languages, which could help to run protocols involved in docking and virtual screening. Pricipally tested for use on ubuntu 16. I could be updating the repository gradually! If you have any questions or doubts, please send me an email to [email protected]

drug-computing

Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.

drugex

eboxsize

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

electrostatics.github.io

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

elpa

A scalable eigensolver for dense, symmetric (hermitian) matrices (fork of https://gitlab.mpcdf.mpg.de/elpa/elpa.git)

emc

Effective Mass Calculator for Semiconductors

enso

energetic sorting of conformer rotamer ensembles

etoxpred

fancybook

finetuna

Active Learning for Machine Learning Potentials

flexaid

Flexible Artificial Intelligence Docking

fragit-main

FragIt main repository

g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:

gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

gdrive

Google Drive CLI Client

geaxdock_gpu

getcontacts

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

getssl

obtain free SSL certificates from letsencrypt ACME server Suitable for automating the process on remote servers.

gmx_mmpbsa

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

gnina

A deep learning framework for molecular docking

gnuplot-radarchart

Radar chart for gnuplot

gopy

guacamol

Benchmarks for generative chemistry

gui4dft

GUI4dft - first free SIESTA oriented GUI

icamps.github.io

Personal web page

icolos

Icolos: A workflow manager for structure based post-processing of de novo generated small molecules

icoloscommunity

Repository contains jupyter notebooks illustrating the use of the Icolos workflow manager