☆105Feb 15, 2024Updated 2 years ago
Alternatives and similar repositories for Computational-ADME
Users that are interested in Computational-ADME 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 implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Foster the development of impactful AI models in drug discovery.☆141Aug 22, 2025Updated 9 months ago
- ☆50Oct 8, 2020Updated 5 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last week
- 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.
- Kinase-focused fragment library☆69Jun 3, 2026Updated last week
- Some useful RDKit functions☆234Jun 1, 2026Updated last week
- Structure-informed machine learning for kinase modeling☆61Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆203Nov 2, 2025Updated 7 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A Python package for processing molecules with RDKit in scikit-learn☆222Jun 1, 2026Updated last week
- ☆14Mar 7, 2024Updated 2 years ago
- ☆41Nov 2, 2024Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆41Mar 3, 2026Updated 3 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- molfeat - the hub for all your molecular featurizers☆228May 27, 2025Updated last year
- 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
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆56Apr 20, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆38Apr 14, 2026Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 8 months ago
- ☆54Jan 17, 2026Updated 4 months ago
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated last year
- 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
- ChEMBL database structure pipelines☆242Nov 24, 2025Updated 6 months ago
- The Open Free Energy toolkit☆297Jun 5, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Sep 10, 2022Updated 3 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆54Mar 10, 2025Updated last year
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆24Nov 23, 2017Updated 8 years ago
- Accurate ADMET Prediction with XGBoost☆43Mar 25, 2023Updated 3 years ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆134Jul 29, 2021Updated 4 years ago
- CReM: chemically reasonable mutations framework☆274Mar 17, 2026Updated 2 months ago