☆12Oct 9, 2024Updated last year
Alternatives and similar repositories for CompoundDB4j
Users that are interested in CompoundDB4j are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploratory PyMOL-MDAnalysis molecular visualization system.☆19Apr 14, 2022Updated 4 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- ☆29Mar 23, 2026Updated 2 months ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 3 years ago
- ☆13May 24, 2026Updated 2 weeks ago
- 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.
- ☆36Mar 26, 2026Updated 2 months ago
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago
- Create a Neo4j database to import AMT/Snomed drug files and provide a REST interface to access the data☆15Jul 21, 2017Updated 8 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 5 months ago
- ☆17Mar 11, 2023Updated 3 years ago
- Vancouver Event and Relation System for Extraction☆11Nov 9, 2017Updated 8 years ago
- Optimization process of WGCNA hierarchical clustering with k-means☆15Mar 14, 2019Updated 7 years ago
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆36May 15, 2026Updated 3 weeks 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.
- 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
- A lightweight pure python package for reading, writing and manipulating mmCIF files distributed by the wwPDB"☆38Oct 30, 2023Updated 2 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- A plugin to scikit-learn for quantum-classical hybrid solving☆17Jan 14, 2026Updated 4 months ago
- ☆14Jul 5, 2022Updated 3 years ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated 2 years ago
- Contains sample scripts and code to be used with LabKey Server☆11Feb 19, 2026Updated 3 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- 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.
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 7 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated 2 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Jun 4, 2025Updated last year
- PAgeRAnk-flux on Graphlet-guided network for multi-Omic data integratioN - Network Inference☆11Nov 12, 2024Updated last year
- ☆15Sep 5, 2025Updated 9 months ago
- ☆14Jul 6, 2023Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- 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.
- Tutorial for Graph Neural Network at APBJC 2024.☆11Apr 21, 2025Updated last year
- ☆15Jun 21, 2022Updated 3 years ago
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- This repository contains the notebooks, slides, and miscellaneous for Quantum Computing 2021☆16Jul 31, 2021Updated 4 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆24Nov 23, 2017Updated 8 years ago