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2014-07-08-stonybrook

2d-pharmacophore-search

simple rdkit script

2kywp

stylish_portfoliotheme

3d-e-chem-vm

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

3d-mil-qsar

Python source code for 3D/MI/QSAR models

5minfame

abchemoinformatics

:ab: ABC of chemoinformatics

adaptivepele

AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations

adrtarget

Machine learning guided association of adverse drug reactions with in vitro off-target pharmacology

aimnet

Atoms In Molecules Neural Network Potential

aimnet2

aimnetnse

AIMNet-NSE model

alchembed-tutorial

An ALCHEMBED tutorial

alchemicalassistant

OPLS/CM1A Topology and Parameter Generator for Relative FEP

allen-tildesley

Sample code from Allen & Tildesley's Computer Simulation of Liquids, 1st Ed. See https://github.com/Allen-Tildesley/examples for modernized and updated examples from the 2nd edition.

amazon-sagemaker-examples

Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.

amidd

Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)

analog-series

Scripts for breaking down a collection of molecules into analog series, getting R group tables and performing virtual screening. Off-memory and parallel computing approaches are implemented.

anatomyofmatplotlib

Anatomy of Matplotlib -- tutorial developed for the SciPy conference

annapurna

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

anncolvar

Collective variables by artificial neural networks

antibody-in-pytorch

Machine learning models for antibody sequences in PyTorch

appliedml_python_coursera

Material and note of the course of Applied ML in Python

armsd

open toolbox for structural comparison

ase_ani

ANI-1 neural net potential with python interface (ASE)

attentivefp

autocouple_python-based

Python Scripts used within the AutoCouple methodology developped by the groups of Prof. Caflisch and Prof. Nevado

autodock-gpu

AutoDock for GPUs using OpenCL

autodock-vina

AutoDock Vina

automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations