GLambard / inverse-molecular-designLinks
Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and/or drugs with specific target properties.
☆16Updated 7 years ago
Alternatives and similar repositories for inverse-molecular-design
Users that are interested in inverse-molecular-design are comparing it to the libraries listed below
Sorting:
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- A bayesian retrosynthesis algorithm☆13Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- ☆17Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- ☆31Updated 4 months ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 7 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆15Updated 3 months ago
- Tree Search Molecular Dynamics Simulation☆10Updated 6 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- ☆12Updated 4 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- ☆14Updated 2 years ago
- ☆49Updated 7 years ago
- ☆28Updated last year
- ☆12Updated 6 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- ☆11Updated 2 years ago