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 8 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☆69Updated 8 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Quick mapping of Uniprot sequences to PDB structures☆36Updated 9 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- Tools for molecular Docking☆27Updated 5 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆57Updated 2 weeks ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 3 months ago
- ☆39Updated last week
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆55Updated 6 months ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆45Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆52Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated this week
- Generate Simple Pharmacophore Models with RDKit☆41Updated last week
- ☆53Updated 8 months ago
- Code for running BinderFlow☆55Updated last month
- Fully automated high-throughput MD pipeline☆86Updated 2 weeks ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last month
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆33Updated last year
- ☆101Updated 10 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆16Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆51Updated 2 weeks ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Updated 3 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 9 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 6 months ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆97Updated this week
- ☆28Updated 2 years ago