GouldGroup / MFBERTLinks
This repository contains the inference, model and tokenizer code for the Molecular Fingerprinting model MFBERT.
☆12Updated 4 years ago
Alternatives and similar repositories for MFBERT
Users that are interested in MFBERT are comparing it to the libraries listed below
Sorting:
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆15Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- ☆27Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- ☆29Updated 2 years ago
- ☆22Updated last year
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆47Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆22Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- ☆45Updated 3 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated 2 weeks ago
- Code for training machine learning model for reaction condition prediction☆46Updated 5 years ago
- ☆32Updated 5 years ago
- ☆66Updated 4 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- cime public repository☆33Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated 2 weeks ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week