Kamil Oster's starred repositories
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.
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.
find_heteroaromatic_rings
Python/RDKit script that finds unique heteroaromatic rings in a list of 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
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
SmilesAutoEncoder
Auto-encoder for molecules represented via SMILES
virtual_screening
SMILES classification
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