yesint / molar
Repository for molar crate and its dependencies
☆31Updated this week
Alternatives and similar repositories for molar
Users that are interested in molar are comparing it to the libraries listed below
Sorting:
- A Rust implementation of the LightDock macromolecular docking software☆28Updated last year
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆10Updated 10 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- A bridge between Biotite and OpenMM☆14Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- ☆21Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆25Updated 3 years ago
- pKa estimates for proteins using an ensemble approach☆28Updated 7 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- A Light-Weight And Interpretable Molecular Docking Model☆20Updated 6 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆17Updated 7 months ago
- A validating SMILES parser, with support for incomplete SMILES☆26Updated 4 months ago
- ☆19Updated 6 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- ☆32Updated last month
- Rust wrapper for the RDKit using CFFI☆16Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆53Updated 4 months ago
- development repository for PyInteraph2☆22Updated last month
- Computational Chemistry Workflows☆53Updated 2 years ago