Intelligent System for Analysis, Model Building And Rational Design of biomolecules.
☆26Mar 11, 2021Updated 4 years ago
Alternatives and similar repositories for isambard
Users that are interested in isambard are comparing it to the libraries listed below
Sorting:
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins☆24Jan 25, 2024Updated 2 years ago
- ☆11Mar 9, 2024Updated 2 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆37Dec 21, 2023Updated 2 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆16Sep 24, 2023Updated 2 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 6 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- ☆52Jun 19, 2024Updated last year
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆21May 19, 2022Updated 3 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 3 months ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28May 2, 2020Updated 5 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Python Tools for NAMD☆24May 7, 2025Updated 10 months ago
- Fast and accurate prediction of coiled coil domains in protein sequences. ☆27Dec 17, 2023Updated 2 years ago
- A Rust implementation of the LightDock macromolecular docking software☆30Apr 19, 2024Updated last year
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Methods for mapping genomic data onto 3D protein structure.☆28May 17, 2022Updated 3 years ago
- Public releases of TARDIS☆11Feb 2, 2024Updated 2 years ago
- ☆12Mar 1, 2026Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆35Aug 20, 2025Updated 6 months ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- All things manipulating, quantifying, and visualizing geochemical data☆13Jan 19, 2024Updated 2 years ago
- ☆10Oct 26, 2022Updated 3 years ago
- ☆37Mar 21, 2021Updated 4 years ago
- GNNExplainer implementation using DGL☆31Mar 10, 2021Updated 4 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated 2 weeks ago
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 3 years ago
- Detect interesting SARS-CoV-2 spike protein variants from Sanger sequencing data.☆11Apr 15, 2022Updated 3 years ago
- Python package for site-directed spin labeling of proteins☆12Oct 13, 2025Updated 4 months ago
- Secondary Protein Structure Prediction using Neural Networks and Deep Learning .☆10Jul 17, 2022Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated this week