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awesome-cheminformatics

A curated list of awesome Cheminformatics libraries and software.

bigdata_ai_drugdiscovery

A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.

biobankaccelerometeranalysis

Extracting meaningful health information from large accelerometer datasets

cavityposer

Mining For Bound-Like Conformations of RNA Using a Binding Cavity Screening Approach.

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

cmappy

Assorted tools for interacting with .gct, .gctx files and other Connectivity Map (Broad Institute) data/tools

compute_pka

Computes apparent pKa values from QM dat

decode

Decode NGS data from DNA-Encoded Library Screen

deep-molecular-massspec

Mass Spectrometry for Small Molecules using Deep Learning

dlscore

DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity

donorschoose_dashboard

DonorsChoose_Dashboard for W209 final project

dynophores

Dynamic pharmacophore modeling of molecular interactions

edesigner_core

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

fpkit

FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks

fragalysis

A repo for analysis of ensembles of protein-ligand complexes

get_conformations

generate molecular conformations

graphdg

Generative model for molecular distance geometry

handong1587.github.io

hierarchical-molecular-learning

Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)

istar

istar is a software-as-a-service platform for bioinformatics and chemoinformatics.

lab-workshops

Materials for workshops on text mining, machine learning, and data visualization

leaflet_ct_orchards

Two Interactive Maps for CT Orchards

mids-209

data repository for MIDS-209

mids_w205_ex2

MIDS W205 Exercise 2 repository

mids_w205_exercise_1

modified_molblocks

This is the modified molBLOCKS program.

modlamp

Python package for peptide sequence generation, peptide descriptor calculation and sequence analysis.

molscore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

node-js-sample

A barebones Node.js app using the Express framework.