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 2 months ago
Alternatives and similar repositories for hermessmiles
Users that are interested in hermessmiles are comparing it to the libraries listed below
Sorting:
- ☆51Updated 2 years ago
- Tools for molecular Docking☆15Updated 2 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated last month
- Ligand-Protein Interaction Mapping☆56Updated 2 months ago
- ☆92Updated 4 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Plugin for folding sequences directly in PyMOL☆28Updated 7 months ago
- ☆48Updated 7 months ago
- Quick mapping of Uniprot sequences to PDB structures☆32Updated 3 months ago
- pqsar2cpd is a deep learning algorithm for translation of activity profiles into novel molecules.☆30Updated 2 years ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆31Updated last week
- Bioinformatics and Cheminformatics protocols for peptide analysis☆42Updated 2 years ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆27Updated 7 months ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆32Updated 2 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Massively multitask stacked model for predicting activity of thousands of biological assays☆34Updated 3 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated last month
- ☆33Updated last year
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆25Updated 5 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 3 weeks ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆49Updated 6 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last week
- ☆39Updated 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☆34Updated 5 months ago
- ☆48Updated 2 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆70Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago