datamol-io / splito
Machine Learning dataset splitting for life sciences.
☆27Updated 8 months ago
Alternatives and similar repositories for splito:
Users that are interested in splito are comparing it to the libraries listed below
- Simple, lightweight package for genetic algorithms on molecules☆52Updated 4 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 2 weeks ago
- Mordred port in cpp☆42Updated 3 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- Molecular filtering for drug discovery.☆54Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- pythonic interface to virtual screening software☆86Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆39Updated last month
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Integrated physics-based and ligand-based modeling.☆61Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- ☆34Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆45Updated last week
- Materials from the 2022 UGM☆44Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- ☆45Updated 4 years ago
- Pose checks for 3D Structure-based Drug Design methods☆79Updated 4 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- A Python toolbox to work with molecular similarity☆39Updated 7 months ago
- ☆85Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆74Updated 7 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 5 months ago