☆12Jul 3, 2021Updated 5 years ago
Alternatives and similar repositories for tox21_conformal
Users that are interested in tox21_conformal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jul 6, 2023Updated 3 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 4 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- ☆14Sep 4, 2021Updated 4 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆23Nov 23, 2017Updated 8 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 4 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- ☆13Mar 25, 2026Updated 5 months ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆22Jan 5, 2025Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- ☆26Sep 26, 2022Updated 3 years ago
- Python client for TeraChem Cloud☆13Jul 16, 2026Updated last month
- 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.
- ☆10May 17, 2021Updated 5 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆10Sep 25, 2019Updated 6 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 11 years ago
- Markov State Models on the Muller potential: a MSMBuilder Tutorial☆12Mar 18, 2013Updated 13 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆13Oct 21, 2018Updated 7 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets☆11Dec 19, 2024Updated last year
- Code for training and inference for multitask graph convolutional networks☆25Sep 3, 2020Updated 5 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- 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
- Image-to-text translation of chemical molecule structures with deep learning (top-5% Kaggle solution)☆15Sep 4, 2022Updated 3 years ago