jairesdesousa / guidemolLinks
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
☆14Updated last year
Alternatives and similar repositories for guidemol
Users that are interested in guidemol are comparing it to the libraries listed below
Sorting:
- ☆35Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆28Updated 7 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- ☆21Updated last year
- ☆29Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- ☆25Updated 5 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago