VRmol: an Integrative Web-Based Virtual Reality System to Explore Macromolecular Structure

Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

Open-source tool to generate 3D-ready small molecules for virtual screening

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Clinical Knowledge Graph (CKG) is a platform with twofold objective: 1) build a graph database with experimental data and data imported from diverse biomedical databases 2) automate knowledge disco…

Some useful RDKit functions

Interactive Tools for Machine Learning, Deep Learning and Math

Finds degree of similarity between two strings, based on Dice's Coefficient, which is mostly better than Levenshtein distance.

Molecular Processing Made Easy.

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Graph neural networks for molecular design.

Updated version of Silicos-it's shape-based alignment tool

Machine learning framework for predicting the responses of drug combinations in pre-clinical studies, such as those based on cell lines or patient-derived cells.

Structure-informed machine learning for kinase modeling

Next-generation PRALINE sequence alignment program.

GUI image optimizer for Mac

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

Deep Reinforcement Learning for de-novo Drug Design

Automatically exported from code.google.com/p/figtree

Create DSSP and HSSP files

The original implementation of the structure identification (STRIDE) algorithm to identify protein secondary structure elements

Create anatograms using ggplot2

An implementation of the SigClust algorithm in Python

Apriori Algorithm implementation in TypeScript|JavaScript