recisic / reaction-translationLinks
organic chemistry reaction prediction using NMT
☆30Updated 8 years ago
Alternatives and similar repositories for reaction-translation
Users that are interested in reaction-translation are comparing it to the libraries listed below
Sorting:
- organic chemistry reaction prediction using NMT with Attention☆50Updated 6 years ago
- ☆17Updated 4 years ago
- ☆12Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.☆25Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆34Updated 2 years ago
- ☆20Updated 2 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Updated last year
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- ☆25Updated 5 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- ☆53Updated 3 months ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆37Updated 2 weeks ago
- ☆11Updated 2 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆10Updated last year
- DeltaVina scoring function☆42Updated 8 years ago
- Molecular Dynamic Graph Neural Network☆20Updated 4 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- ☆13Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Finding organic reaction mechanism with reaction and mechanistic templates☆26Updated 4 months ago
- Retrosynthesis planner☆60Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago