kamiloster

Recurrent-Autoencoder

This program is a auto-encoder with RNN. It is a kind of unsupervised learning, what we want is the latent vector produced by the encoder. We can use it to transform a variational length sequence into a fixed length vector. Specifically, we want to do that for SMILES code which is a chemical expression of molecules.

drug-molecular-toxicity-predictor

A Python project that trains a Convolutional Neural Network (CNN) and uses it to predict whether a chemical is toxic or not based on its molecular structure (represented in the SMILES format).

Species-dictionary

This repository contains some scripts to convert species in bond connectivity format into the SMILEs string with an image of each species. List of species in text format are from RMG generated mechanism.

Program-input-to-THERM

Python program for finding inputs to THERM, a software to calculate thermodynamic properties of a species, using SMILES or molfile of the species.

pysmile

Python wrapper for the SMILE Bayesian Network Library

mabel

Script suite for SMILE to QR info-label conversion

pychemlp

Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties

pyX-Struct

Python tool for scraping geometric X-ray Data from the Cambridge Structural Database

coulomb-matrix

A tool to generate Coulomb matrices from molecules formatted in SMILES.

ascii_mol

Assorted scripts for obtaining ASCII encodings of Smiles and InChI representations of molecular compounds

find_heteroaromatic_rings

Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings

pysmiles

A lightweight python-only library for reading and writing SMILES strings

Mass-Spectrometry-Prediction

Deep Learning models to predict molecular formula or SMILES molecular identifier from GCMS spectra

qsroar_version2

Python utility to predict orbital energy and redox potential from SMILES representation

Latent_5HT2A_binding_prediction

Models for prediction of 5HT2A binding affinity from SMILES

Chemoinformatics

Chemoinformatics alto using DRUGS, SMILES, FINGERPRINTS, AND TANIMOTO COMPARISONS

FingerprintDecoder

Decode a molecule's binary fingerprint to a SMILES

FingerprintDecoder

Decode a molecule's binary fingerprint to a SMILES

convertSMILEStoThermo

SMILES_classifier

Toxicity Classifier based of molecules based their SMILES representation

Analogue_Generator

Generates chemical analogues from a SMILES string

smilescombine

Combinatorially combine functional groups with molecular templates

AE4Smiles

Simple autoencoder for smiles.

SmilesAutoEncoder

Auto-encoder for molecules represented via SMILES

virtual_screening

SMILES classification

SMILES

A simple SMILES validator and parser using pyparsing

reinvent-gdb13

A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13

smiles-neural-network

A neural network for predicting properties of molecules based on their SMILES representation

deepsmiles

DeepSMILES - A variant of SMILES for use in machine-learning

SMILES-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks