AJK-dev

AJK-dev's Stars

• kuixu/VRmol

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

  Language:JavaScript3510

• durrantlab/dimorphite_dl

  Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, accessible, and modular open-source program for enumerating small-molecule ionization states.

  Language:Python176

• durrantlab/gypsum_dl

  Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

  Language:Python4112

• sib-swiss/intermediate-python-training

  Language:Jupyter Notebook5623

• shuyana/DiffusionProteinLigand

  Language:Python7611

• aspuru-guzik-group/stoned-selfies

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

  Language:Jupyter Notebook11936

• huhlim/alphafold-multistate

  Language:Python308

• MannLabs/CKG

  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 discovery making use of all the information contained in the graph

  Language:Jupyter Notebook43297

• PatWalters/useful_rdkit_utils

  Some useful RDKit functions

  Language:Jupyter Notebook13325

• Machine-Learning-Tokyo/Interactive_Tools

  Interactive Tools for Machine Learning, Deep Learning and Math

  2.6k305

• aceakash/string-similarity

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

  Language:JavaScript2.5k124

• datamol-io/datamol

  Molecular Processing Made Easy.

  Language:Python45947

• xiongzhp/FusedEmbedding

  Language:Jupyter Notebook3

• matteoferla/Fragmenstein

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

  Language:Python17413

• MolecularAI/GraphINVENT

  Graph neural networks for molecular design.

  Language:Python36174

• rdkit/shape-it

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

  Language:C++3911

• DunbrackLab/Kinases

  5

• aalto-ics-kepaco/comboFM

  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.

  Language:Python2614

• openkinome/kinoml

  Structure-informed machine learning for kinase modeling

  Language:Jupyter Notebook5121

• ibivu/PRALINE

  Next-generation PRALINE sequence alignment program.

  Language:Python9

• ImageOptim/ImageOptim

  GUI image optimizer for Mac

  Language:HTML9.1k426

• MarcusOlivecrona/REINVENT

  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

  Language:Python311112

• stan-his/DeepFMPO

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

  Language:Python6727

• isayev/ReLeaSE

  Deep Reinforcement Learning for de-novo Drug Design

  Language:Jupyter Notebook348134

• rambaut/figtree

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

  Language:Java385104

• cmbi/hssp

  Create DSSP and HSSP files

  Language:C++8317

• josch/stride

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

  Language:C33

• jespermaag/gganatogram

  Create anatograms using ggplot2

  Language:R38152

• aetilley/sigclust

  An implementation of the SigClust algorithm in Python

  Language:Jupyter Notebook43

• seratch/apriori.js

  Apriori Algorithm implementation in TypeScript|JavaScript

  Language:JavaScript3115