pulimeng / eToxPredLinks
A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.
☆49Updated last month
Alternatives and similar repositories for eToxPred
Users that are interested in eToxPred are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆73Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- rdkit scripts making life easier☆69Updated 2 months ago
- AI-powered Virtual Screening☆82Updated 2 years ago
- ☆57Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- ☆28Updated last year
- The official repository of Uni-pKa☆62Updated 2 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- ☆38Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆46Updated 4 months ago
- ☆45Updated 4 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Open-source tool for synthons-based library design.☆79Updated 5 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- Kinase-focused fragment library☆65Updated last week
- ☆91Updated 4 months ago
- A collection of cheminformatics scripts that use rdkit☆64Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆49Updated last month
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆78Updated last year
- ☆40Updated 3 months ago