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smilearn

A feature engineering package for deep learning models, based on a SMILES representation of chemical compounds. Enables fast customization and testing of feature matrices.

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

smiles-enumeration-1

smiles-enumeration-datasets

The SMILES enumeration datasets of accurate physical property predictions via deep learning

smiles-gen

GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks

smiles-generator

Generation of SMILES strings from molecular structures.

smiles-lstm

SMILES-based CharLSTM with finetuning and goal-directed generation via policy gradient

smiles-maskgan

smiles-rnn

Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation

smiles-to-iupac-translator

Transformer based SMILES to IUPAC Translator

smiles-transformer

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

smiles-x

Autonomous characterization of molecular compounds from small datasets without descriptors

smiles_classifier

Toxicity Classifier based of molecules based their SMILES representation

smiles_generator

Generative RNN for molecule de novo design

smilesaugmentation

SMILES, SELFIES and Reaction SMILES augmentation using RDKit

smilesbasedsimilaritykernels

smilesdrawer

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

smilesmerge

smilespe

SMILES Pair Encoding: A data-driven substructure representation of chemicals

smilesreading

SMILES reading benchmark

smilesvecproteinrepresentation

smileviz

A SMILES visualizer

smiley

An OpenSMILES compliant C++ SMILES/SMARTS parser

smina

smina-docking-benchmark

smm

SMM is an algorithm for modeling binding interactions between peptides and MHC class I molecules.

smo

smpredict

Small molecule physico-chemical property prediction tool

smrnaseq

A small-RNA sequencing analysis pipeline

smsd

SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.