TVect / mol_propertyLinks
Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on
☆24Updated last year
Alternatives and similar repositories for mol_property
Users that are interested in mol_property are comparing it to the libraries listed below
Sorting:
- Python for chemoinformatics☆52Updated 6 years ago
- Synthetic Bayesian Classification☆48Updated 5 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆28Updated this week
- ☆29Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated last week
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Deep learning for compound price prediction☆19Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆17Updated 4 years ago
- Practical Cheminformatics Blog Posts☆67Updated last week
- An implementation of Delaney's ESOL method using the RDKit☆62Updated 7 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- ☆29Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- ☆26Updated 2 years ago
- ☆37Updated 2 years ago
- ☆31Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆45Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆27Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago