A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
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Updated
Sep 11, 2023 - Python
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
A lightweight python-only library for reading and writing SMILES strings
QSARtuna: QSAR model building with the optuna framework
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
Smilez is a simple compression library for SMILES strings.
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
All the codes used by team "SlytherinSeers" are available here.
tools to perform group contribution (GC) identification, given the SMILES of a compound
Binary string classification of SMILES with an LSTM
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
Wiswesser Line Notation Project
Python interface for Enhanced Monte Carlo (EMC)
A web application to track the kinase research done by the SGC.
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
SMILES converted into Graphs that contains atomic information, bonding informatics. Graphs considered as input for the NN to Predict Melting Pont of Liquid Crystals (LCs)
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