dkoes/Open-Source-Molecular-Modelling

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Created over 8 years ago
Updated about 8 years ago

dkoes/Open-Source-Molecular-Modelling

dkoes

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rdkit-scripts

A collection of cheminformatics scripts that use rdkit

qsar-tools

Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data

md-scripts

A collections of scripts for working molecular dynamics simulations

shapedb

show_contacts

PyMOL Plugin for displaying polar contacts

conformer_analysis

Jupyter Notebook

GNINA-1.0

Paper for release

Jupyter Notebook

slackfix

Hacks to make slack more usable

MD2NMR

NMR Chemical Shifts from Molecular Dynamics Simulation

Jupyter Notebook

docs

Documentation for the Koes Research Group. Most likely woefully inadequate.

pharmit

Open-source online virtual screening tools for large databases

notebooks

Jupyter Notebook

asker.js

A simple jquery plugin for asking a question and recording the answer

leadit

Under development

Pharmit-Interactive-Exploration-of-Chemical-Space

asacalc

Solvent accessible surface area of PDB files

gnina-celpp

CommandLine2

This is a fork I made a long time ago of the LLVM commandline handling class since I liked it so much.

surfacemaker