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adme-pred-py

[WIP] Python implementation of common ADME properties.

admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

algorithmictrading

Algorithmic Stock Trading

alltheaminoacids

ChimeraX module to support addition of any amino acid from ligand expo into a protein model for rapid Post Translational Model Development

alticha-voucher_swap-razmashat-rootkit-voucher_swap

This combines Alticha-voucher_swap + Razmashat-RootKit-voucher_swap to get a FileManager on A12

autodock-vina

AutoDock Vina

autodocktools_py3

Python3 translation of AutoDockTools

autofeat

Linear Prediction Model with Automated Feature Engineering and Selection Capabilities

corykornowicz

Config files for my GitHub profile.

fqdedup

Single-ended FASTQ file deduplication

funnel_md_test

Test Setup for fixing CUDA CustomCVForce kernel

homebrew-cheminformatics

Cheminformatics formulae for the Homebrew package manager

mathproject

A python app to evaluate functions in terms of Taylor and Maclaurin Series

mfi

ml-challenge-kinase

molkit

openbabel, but written in Swift. This package is to necessitate the development of native cheminformatics tools on iOS, iPadOS, and macOS.

molly.jl

Molecular simulation in Julia

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

patchsearch

PatchSearch R package

pharmaceutical-refinement-pipeline

This is a project to develop a full stack research pipeline for creating, testing, and refining ligands that specifically bind to a previously discovered location.

plip

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Salentin et al. (2015), https://www.doi.org/10.1093/nar/gkv315

plumed2

Development version of plumed 2

pose

Parallel Orbital Simulation Environment

probeenergy

Locates, scores, and predicts potential areas of ligand binding using a soft-core repulsion force over a grid.

pymol-alignit-plugin

Plugin to view .phar files generated by alignit in pymol

resumewebsite

rootlessjb3

hahh

smina

ss-gnn-metal

SS-GNN, but optimized for Metal Architecture

swiftbitset

A fast Bitset class in Swift