Computational Biology and Chemistry - UFZ, Leipzig, Germany
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deepFPlearn
deepFPlearn PublicLink molecular structures of chemicals (in form of topological fingerprints) with multiple targets
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EcoToxFred
EcoToxFred PublicEcoToxFred, a Neo4j-backed Chatbot with whom you can discuss environmental monitoring data collected in a large knowledge graph and stored in a Neo4j Graph Database. EcoToxFred is a prototype that …
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Repositories
- NORMAN_CWG_DataScience_ToolMap Public
Community-curated catalogue and map of data science and AI tools for monitoring emerging environmental substances, maintained by the NORMAN Data Science working group. Browse tools by research question, spot gaps, and propose additions or edits via GitHub issues, reviewed by curators before publication.
- multiGSEA Public
The `multiGSEA` R package was designed to run a robust GSEA-based pathway enrichment for multiple omics layers.
- EcoToxFred Public
EcoToxFred, a Neo4j-backed Chatbot with whom you can discuss environmental monitoring data collected in a large knowledge graph and stored in a Neo4j Graph Database. EcoToxFred is a prototype that demonstrates how domain-specific knowledge can be combined with LLMs to facilitate the interaction between users and (domain-specific) knowledge.
- deepFPlearn Public
Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
- ChemSimTorch Public
ChemSimTorch is a Python package for efficient computation of chemical similarity using PyTorch tensors, enabling fast and scalable matrix calculations. It currently supports Tanimoto similarity and bond energy difference, with planned additions like Johnson similarity and Rapid Similarity Calculation.
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- scImpNetworks Public
- MOD-Finder Public
MOD-Finder (Multi-Omics Data set Finder) is an easy-to-use tool to efficiently search for compound-related omics data sets.
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