GouldGroup / MFBERTLinks
This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.
☆12Updated 3 years ago
Alternatives and similar repositories for MFBERT
Users that are interested in MFBERT are comparing it to the libraries listed below
Sorting:
- Conformer multi-instance machine Learning☆59Updated 2 weeks ago
- ☆27Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Machine learning accelerated docking screens☆60Updated 8 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆50Updated 4 years ago
- ☆55Updated 2 weeks ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆65Updated 4 years ago
- ☆47Updated 5 years ago
- ☆27Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆28Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- cime public repository☆32Updated 2 years ago
- Mordred port in cpp☆50Updated 7 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆15Updated 3 years ago
- ☆31Updated 5 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year