lachrymator Goto Github PK

autodock-vina

AutoDock Vina

aws-parallelcluster-cost-allocation-tags

blackgrass-genome-project

Genome sequencing of blackgrass and Non-target site herbicide resistance

carsidock

Official repo of CarsiDock proposed by CarbonSilicon AI.

caviar

// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition

chemprop

Message Passing Neural Networks for Molecule Property Prediction

courseracleaningdata

Coursera Course on Getting & Cleaning Data Associated Files

datasciencecoursera

Coursera Data Science GitHub

datasharing

The Leek group guide to data sharing

ddp_courseproject

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dock-md-fep

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

dpp_courseproject

dynamicbind

repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

esm

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

espsim

Scoring of shape and ESP similarity with RDKit

examplenotebooks

Notebooks demonstrating how to do simple tasks related to free energy calculations.

exdata_plotting1

Plotting Assignment 1 for Exploratory Data Analysis

expdataanalysis

Coursera Exploratory Data Analysis

framedipt

FrameDiPT: an SE(3) diffusion model for protein structure inpainting

gnina

A deep learning framework for molecular docking

icolos

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

lachrymator.github.io

lib-invent

lomap

Alchemical mutation scoring map

making-it-rain

Cloud-based molecular simulations for everyone

mermaid

moabox

A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly

molpal

active learning for accelerated high-throughput virtual screening

neuralplexer

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model