srijitseal / hermessmilesLinks
A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of matching structures.
☆16Updated 4 months ago
Alternatives and similar repositories for hermessmiles
Users that are interested in hermessmiles are comparing it to the libraries listed below
Sorting:
- Ligand-Protein Interaction Mapping☆60Updated 3 months ago
- Tools for molecular Docking☆24Updated last month
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆27Updated last week
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 4 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆34Updated this week
- The official codebase of peptidy, a peptide processing tool for machine learning.☆33Updated 4 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Fully automated high-throughput MD pipeline☆69Updated this week
- ☆93Updated 6 months ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- ☆22Updated 2 years ago
- ☆33Updated last year
- ☆51Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Plugin for folding sequences directly in PyMOL☆27Updated 3 weeks ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆37Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Code for ApoDock☆20Updated 4 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 7 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated last week