knu-lcbc / MolForgeLinks
☆31Updated 2 years ago
Alternatives and similar repositories for MolForge
Users that are interested in MolForge are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆85Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆77Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆47Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated 2 years ago
- ☆92Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Updated 3 years ago
- Thompson Sampling☆78Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆44Updated 2 years ago
- Synthetic Bayesian Classification☆47Updated 5 years ago
- Practical Cheminformatics Blog Posts☆67Updated last week
- Tools to train synthesis prediction models☆29Updated last year
- ☆66Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Mordred port in cpp☆53Updated 10 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆96Updated 2 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆84Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year