zinph / CheminformaticsLinks
All the handy little scripts for cheminformatics related projects
☆34Updated 2 years ago
Alternatives and similar repositories for Cheminformatics
Users that are interested in Cheminformatics are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆89Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆35Updated 4 months ago
- ☆76Updated 2 years ago
- ☆58Updated 2 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- ☆42Updated 3 years ago
- ☆28Updated last year
- Conformer multi-instance machine Learning☆59Updated last month
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- The official repository of Uni-pKa☆82Updated 7 months ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 3 months ago
- ☆50Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- ☆31Updated 3 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆27Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆17Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- rdkit scripts making life easier☆75Updated this week
- ☆55Updated last year
- Advancing Molecular Machine (Learned) Representations with Stereoelectronics-Infused Molecular Graphs☆31Updated 2 months ago
- Accurate ADMET Prediction with XGBoost☆40Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- ☆30Updated last year