biotite-dev / molmarblesLinks
A bridge between Biotite and OpenMM
☆15Updated 4 months ago
Alternatives and similar repositories for molmarbles
Users that are interested in molmarbles are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆52Updated last month
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- This repo contains the collection of codes to find designer interfacial mutations☆17Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆22Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆34Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆83Updated last week
- Code for ApoDock☆20Updated 4 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Updated 4 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated last month
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- ☆18Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 10 months ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated last week
- Software package for FEP☆19Updated 3 weeks ago
- mdml: Deep Learning for Molecular Simulations☆43Updated 2 months ago
- ☆24Updated last month
- ☆23Updated last year