A Python library for structural cheminformatics
☆111Nov 18, 2025Updated 8 months ago
Alternatives and similar repositories for opencadd
Users that are interested in opencadd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last month
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,036Updated this week
- Structure-informed machine learning for kinase modeling☆60Updated this week
- 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.
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆35Feb 22, 2024Updated 2 years ago
- ☆38Feb 14, 2022Updated 4 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Oct 26, 2020Updated 5 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆11Jul 10, 2026Updated 2 weeks ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 11 months ago
- Some useful RDKit functions☆235Jun 1, 2026Updated last month
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆703Jul 3, 2026Updated 3 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Interaction Fingerprints for protein-ligand complexes and more☆511Updated this week
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 10 months ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆17Jan 27, 2025Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 8 months ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 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.
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- ☆179Apr 22, 2022Updated 4 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆21Jun 2, 2026Updated last month
- ☆101Feb 24, 2025Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 7 months 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.
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- A Python API for the RCSB Protein Data Bank (PDB)☆335Jun 22, 2026Updated last month
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- ☆14Jan 30, 2025Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆41Jun 19, 2026Updated last month
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 6 months ago