Extracting medicinal chemistry intuition via preference machine learning
☆121Jun 12, 2026Updated last month
Alternatives and similar repositories for molskill
Users that are interested in molskill are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Nov 26, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆241Apr 21, 2026Updated 3 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- ☆54Jan 17, 2026Updated 6 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 4 months ago
- Synthesis generative model☆48Apr 24, 2025Updated last year
- molfeat - the hub for all your molecular featurizers☆231May 27, 2025Updated last year
- Interactive molecule viewer for 2D structures☆256Dec 27, 2025Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 5 months ago
- Some useful RDKit functions☆235Jun 1, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆98Aug 25, 2021Updated 4 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- ☆50Oct 8, 2020Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆210Jun 15, 2024Updated 2 years ago
- CReM: chemically reasonable mutations framework☆275Jul 9, 2026Updated last week
- Molecular Processing Made Easy.☆542May 20, 2026Updated 2 months ago
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- ☆23Jul 25, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Jun 28, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated 3 weeks ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 9 months ago
- ☆13Oct 6, 2024Updated last year
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆124May 1, 2023Updated 3 years ago
- ☆24Jun 23, 2021Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Simple package for fast molecular similarity searches☆176Updated this week
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- Practical Cheminformatics Blog Posts☆73Feb 10, 2026Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- ☆60Jul 31, 2024Updated last year
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 3 years ago
- ☆13Dec 29, 2022Updated 3 years ago