Extracting medicinal chemistry intuition via preference machine learning
☆119Oct 31, 2023Updated 2 years ago
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:
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆232Apr 21, 2026Updated last week
- ☆13Nov 26, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- ☆54Jan 17, 2026Updated 3 months ago
- add-on to plotly which show molecule images on mouseover!☆262Mar 17, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Synthesis generative model☆47Apr 24, 2025Updated last year
- molfeat - the hub for all your molecular featurizers☆225May 27, 2025Updated 11 months ago
- Interactive molecule viewer for 2D structures☆253Dec 27, 2025Updated 4 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 4 months ago
- Some useful RDKit functions☆228Mar 18, 2026Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆165Feb 17, 2026Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆96Aug 25, 2021Updated 4 years ago
- ☆26Oct 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…☆50Mar 11, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆67Feb 21, 2024Updated 2 years ago
- ☆48Oct 8, 2020Updated 5 years ago
- active learning for accelerated high-throughput virtual screening☆203Jun 15, 2024Updated last year
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated last month
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 11 months ago
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year
- ☆22Jul 25, 2024Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 2 weeks ago
- ☆13Oct 6, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- 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 last year
- Explainer for black box models that predict molecule properties☆349Apr 1, 2026Updated 3 weeks ago
- ☆24Jun 23, 2021Updated 4 years ago
- Simple package for fast molecular similarity searches☆169Mar 11, 2026Updated last month
- The MinHashed Atom Pair fingerprint of radius 2☆123May 1, 2023Updated 2 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 3 years ago
- ☆60Jul 31, 2024Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- Practical Cheminformatics Blog Posts☆71Feb 10, 2026Updated 2 months ago
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆165Sep 9, 2025Updated 7 months ago