BarathiGanesh-HB / DeepChem-WorkshopLinks
DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
☆22Updated 7 years ago
Alternatives and similar repositories for DeepChem-Workshop
Users that are interested in DeepChem-Workshop are comparing it to the libraries listed below
Sorting:
- Conda build recipe for the rdkit☆50Updated 3 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆16Updated 7 years ago
- Using Gomacs from IPython notebook☆19Updated 11 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 7 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆27Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆49Updated 7 years ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆17Updated 10 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆31Updated 7 years ago
- ☆13Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- A simple web GUI for DeepChem☆61Updated last year
- Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM☆49Updated 7 years ago
- Applications using AMBIT and examples how to call AMBIT modules☆15Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 7 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 8 months ago
- Interactive plots with chemical structures☆15Updated 5 years ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆64Updated 5 years ago