interface-jupyter

Here are 15 public repositories matching this topic...

Scindices / aspuru-guzik-group--stoned-selfies

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

entity-graph role-library lang-python status-archived domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery task-featurization task-molecular-generation

Updated Aug 13, 2024
Jupyter Notebook

Scindices / alanwilter--acpype

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OFFICIAL: AnteChamber PYthon Parser interfacE

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-swissknife task-ligand-prep task-parameterization task-forcefield

Updated May 20, 2026
Python

Scindices / jivankandel--PUResNet

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Predicting protein-ligand binding sites using deep convolutional neural network

lang-python status-archived interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-jupyter status-published scope-focused domain-drug-discovery task-binding-site entity-complex

Updated Sep 23, 2024
Python

Scindices / AngelRuizMoreno--ConcensusPharmacophore

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Consensus pharmacophore for Drug Design

status-active role-library lang-python domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published scope-focused domain-drug-discovery ecosystem-rdkit task-pharmacophore

Updated Aug 22, 2025
Jupyter Notebook

Scindices / volkamerlab--teachopencadd

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TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

status-active lang-python interface-cli task-workflow role-application domain-structural-biology domain-cheminformatics entity-protein entity-small-molecule interface-jupyter status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-rule-based scope-suite

Updated Jul 23, 2026
Jupyter Notebook

Scindices / sokrypton--ColabFold

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Making Protein folding accessible to all!

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused entity-complex interface-gpu task-structure-prediction

Updated Jul 25, 2026
Jupyter Notebook

Scindices / nglviewer--nglview

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Jupyter widget to interactively view molecular structures and trajectories

status-active lang-python lang-javascript interface-web task-visualization role-plugin domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published status-packaged-pypi status-packaged-conda scope-focused domain-molecular-simulation entity-trajectory role-viewer

Updated Feb 2, 2026
Jupyter Notebook

Scindices / AngelRuizMoreno--Jupyter_Dock

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Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.