☆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:
- Foster the development of impactful AI models in drug discovery.☆146Aug 22, 2025Updated last year
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- ☆52Oct 8, 2020Updated 6 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆230Updated this week
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine learning workflows for the OpenADMET project☆62Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- ☆14Mar 7, 2024Updated 2 years ago
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆54Mar 10, 2025Updated last year
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated 2 years ago
- CReM: chemically reasonable mutations framework☆288Sep 23, 2026Updated last month
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆173Feb 17, 2026Updated 8 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week
- Molecular filtering for drug discovery.☆80Oct 1, 2026Updated last month
- LillyMol Public Code☆142Aug 28, 2025Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆43Sep 3, 2026Updated last month
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆283Oct 1, 2026Updated last month
- 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.
- The Polaris datasets and benchmarks recipes☆16May 26, 2025Updated last year
- Kinase-focused fragment library☆70Jun 3, 2026Updated 4 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆132Updated this week
- molfeat - the hub for all your molecular featurizers☆235Oct 1, 2026Updated last month
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆224Feb 15, 2025Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆55Sep 19, 2025Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆14Sep 4, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Oct 23, 2026Updated last week
- 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
- ☆54Jan 17, 2026Updated 9 months ago
- Interactive molecule viewer for 2D structures☆258Dec 27, 2025Updated 10 months ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆136Jul 29, 2021Updated 5 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆281Oct 26, 2026Updated last week
- Accurate ADMET Prediction with XGBoost☆43Mar 25, 2023Updated 3 years ago