Stars
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.
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
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
The original implementation of the structure identification (STRIDE) algorithm to identify protein secondary structure elements
An implementation of the SigClust algorithm in Python
Apriori Algorithm implementation in TypeScript|JavaScript