Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
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Updated
Apr 20, 2020 - Fortran
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
Smilez is a simple compression library for SMILES strings.
Script developed to transform the amino acid smiles to one letter code for later analysis
Binary string classification of SMILES with an LSTM
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
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)
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
A web application to track the kinase research done by the SGC.
All the codes used by team "SlytherinSeers" are available here.
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
Code to retrieve drugs against a desired target using the ChEMBL database API
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
This project implements a high-performance lossless codec for SMILES strings, designed for efficient compression and decompression. It's compatible with CUDA and AMD's HIP framework
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
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