Molecular Informatics Vienna

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CDPKit CDPKit Public

The Chemical Data Processing Toolkit

C++ 128 18
apo2ph4 apo2ph4 Public

A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening

Python 33 4
aweSOM aweSOM Public

A GNN model for the prediction of SOMs in small organic molecules.

Python 15 4
GRADE GRADE Public

This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X-GRADE) and the scripts necessary to reproduce the results o…

Jupyter Notebook 13
NEAT NEAT Public

Autoregressive 3D molecular generation with a set transformer model.

Python 12
AutoSOM AutoSOM Public

Automatically annotates the Sites of Metabolism (SoMs) of substrate-metabolite pairs.

Python 11

Repositories

CDPKit-Doc Public
Repository hosting the online CDPKit documentation

molinfo-vienna/CDPKit-Doc's past year of commit activity

HTML 0 0 0 0 Updated Nov 1, 2026
CDPKit Public
The Chemical Data Processing Toolkit

molinfo-vienna/CDPKit's past year of commit activity

C++ 128 LGPL-2.1 18 0 0 Updated Oct 30, 2026
nerdd Public

molinfo-vienna/nerdd's past year of commit activity

Starlark 3 BSD-3-Clause 3 0 0 Updated Oct 29, 2026
nerdd-link Public
Connect a NERDD module to a message broker

molinfo-vienna/nerdd-link's past year of commit activity

Python 2 BSD-3-Clause 1 0 0 Updated Oct 28, 2026
NEAT-POCKET Public
Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer

molinfo-vienna/NEAT-POCKET's past year of commit activity

Python 10 MIT 1 0 0 Updated Oct 22, 2026
nerdd-backend Public

molinfo-vienna/nerdd-backend's past year of commit activity

Python 1 BSD-3-Clause 2 0 0 Updated Sep 24, 2026
nerdd-frontend Public
A web interface for computational chemistry models

molinfo-vienna/nerdd-frontend's past year of commit activity

HTML 1 BSD-3-Clause 2 0 0 Updated Sep 21, 2026
trialblazer Public
Trialblazer: A Chemistry-Focused Predictor of Toxicity Risks in Late-Stage Drug Development

molinfo-vienna/trialblazer's past year of commit activity

Python 4 MIT 1 2 0 Updated Aug 28, 2026
FAME3R Public
FAME 3R: A Fast, Compact, Flexible, and Practical Re-Design of the FAME 3 Model for Predicting Sites-of-Metabolism

molinfo-vienna/FAME3R's past year of commit activity

Python 10 MIT 1 0 0 Updated Aug 25, 2026
aweSOM Public
A GNN model for the prediction of SOMs in small organic molecules.

molinfo-vienna/aweSOM's past year of commit activity

Python 15 MIT 4 0 0 Updated Aug 25, 2026