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8000

gnina

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gnina gnina Public

A deep learning framework for molecular docking

C++ 1k 216
libmolgrid libmolgrid Public

Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

C++ 156 59

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Showing 8 of 8 repositories

gnina Public
A deep learning framework for molecular docking

gnina/gnina's past year of commit activity

C++ 1,019 Apache-2.0 216 24 2 Updated Oct 30, 2026
OMTRA Public
A Multi-Task Generative model for Structure-Based Drug Design

gnina/OMTRA's past year of commit activity

Jupyter Notebook 73 Apache-2.0 11 5 3 Updated Oct 12, 2026
models Public
Trained caffe models

gnina/models's past year of commit activity

Python 107 Apache-2.0 29 9 0 Updated Sep 18, 2026
libmolgrid Public
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows

gnina/libmolgrid's past year of commit activity

C++ 156 Apache-2.0 59 22 2 Updated Nov 3, 2025
phinder Public
Semi-automatic identification of pharmacophore features from unbound receptor structure using gnina fragment docking

gnina/phinder's past year of commit activity

Python 11 5 0 0 Updated Sep 10, 2024
scripts Public

gnina/scripts's past year of commit activity

Jupyter Notebook 28 BSD-3-Clause 84 5 0 Updated Oct 30, 2023
SolTranNet Public
Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility

gnina/SolTranNet's past year of commit activity

Python 40 Apache-2.0 15 0 0 Updated Jul 6, 2021
caffe Public Forked from BVLC/caffe
Caffe: a fast open framework for deep learning.

gnina/caffe's past year of commit activity

C++ 2 18,667 0 0 Updated Jun 20, 2018

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