cime public repository
☆32Jan 12, 2023Updated 3 years ago
Alternatives and similar repositories for cime
Users that are interested in cime are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Jan 12, 2021Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- ☆52Aug 1, 2022Updated 4 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.
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆27Feb 9, 2022Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Jun 20, 2026Updated 4 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆90Sep 2, 2025Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆14Apr 29, 2020Updated 6 years ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 3 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.
- Cheminformatic extension for SQLAlchemy☆18Aug 9, 2026Updated 3 months ago
- ☆10May 11, 2025Updated last year
- ☆38Mar 8, 2024Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆13Jul 14, 2025Updated last year
- ☆22Jan 5, 2025Updated last year
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆136Jul 29, 2021Updated 5 years ago
- ☆51Jan 17, 2026Updated 9 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆54Apr 22, 2021Updated 5 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Facile exploration and assessment of chemical tautomer space.☆13Aug 20, 2025Updated last year
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- ☆18Dec 31, 2024Updated last year
- Pharmacokinetic property prediction with QSAR modeling☆10Feb 1, 2025Updated last year
- ☆37Feb 20, 2026Updated 8 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years 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.
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 7 months ago
- Some useful RDKit functions☆243Oct 15, 2026Updated 3 weeks ago
- ☆42Nov 10, 2020Updated 6 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 3 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
Are these results useful?