slryou41 / reaction-gcnnLinks
Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
☆10Updated 4 years ago
Alternatives and similar repositories for reaction-gcnn
Users that are interested in reaction-gcnn are comparing it to the libraries listed below
Sorting:
- ☆12Updated 7 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated 2 years ago
- ☆16Updated last month
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆13Updated 4 years ago
- ☆28Updated last year
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- ☆20Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Updated 9 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- ☆17Updated 4 years ago
- ☆21Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 8 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆27Updated 4 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago