Repository for molar crate and its dependencies
☆47Apr 4, 2026Updated last week
Alternatives and similar repositories for molar
Users that are interested in molar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆35Oct 3, 2025Updated 6 months ago
- ☆49Nov 19, 2025Updated 4 months ago
- ☆23Apr 3, 2026Updated last week
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.☆13Feb 19, 2025Updated last year
- pdbx is a parser module in python for structures of the protein data bank in the mmcif format☆30Aug 9, 2024Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆87Apr 5, 2026Updated last week
- A Rust implementation of the LightDock macromolecular docking software☆30Apr 19, 2024Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆62Apr 6, 2026Updated last week
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- A Rust library for calculating the SASA for a protein. 5x faster than Freesasa. Based on the Shrake & Rupley algorithm.☆20Mar 16, 2026Updated 3 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆28Updated this week
- ☆10Apr 7, 2026Updated last week
- Schrödinger 2D Sketcher☆28Updated this week
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 10 months ago
- Quantum-mechanical molecular representations☆28Jan 27, 2026Updated 2 months ago
- Flexibility-conditioned protein structure design☆33Mar 10, 2026Updated last month
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆17May 22, 2020Updated 5 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆115Dec 5, 2025Updated 4 months ago
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆55Jun 19, 2025Updated 9 months ago
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated last month
- ☆124Apr 4, 2026Updated last week
- Command-line tools for protein structure analysis: convert PDB, mmCIF, PDBML, or XYZR files into atomic sphere data, then compute volumes…☆15Mar 30, 2026Updated 2 weeks ago
- Code for running BinderFlow☆65Nov 21, 2025Updated 4 months ago
- Store your chemical data in a single file!☆12May 7, 2025Updated 11 months ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- Jupyter book and content for "Machine Learning for Molecular Dynamics" course☆13Apr 7, 2022Updated 4 years ago
- ☆17Apr 18, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆113Feb 17, 2026Updated last month
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆18Mar 30, 2025Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- TMol☆72Updated this week
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 2 months ago
- ☆32Mar 19, 2023Updated 3 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated 2 months ago