xlxgit / AlogP-DLLinks
predicting AlogP with machine or deep learning
☆10Updated 4 years ago
Alternatives and similar repositories for AlogP-DL
Users that are interested in AlogP-DL are comparing it to the libraries listed below
Sorting:
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆51Updated 6 months ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆51Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ☆23Updated 2 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- a multi-property optimization method.☆33Updated 11 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- ☆66Updated 5 years ago
- This repository contains the code for https://decimer.ai☆52Updated 2 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Molecular vectorization and batch generation☆50Updated 4 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆114Updated 4 months ago
- ☆45Updated 3 years ago
- Python tool for generate fingerprints of a molecule☆84Updated 4 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- K-BERT for molecular property prediction.☆31Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"☆52Updated 2 years ago
- ☆12Updated 3 years ago
- ☆31Updated 3 years ago
- ☆31Updated 3 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆63Updated 4 months ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated 3 weeks ago
- ☆10Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 5 months ago