smiles-strings

There are 2 repositories under smiles-strings topic.

chemicalx
AstraZeneca / chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
deep-learning pytorch deep-chemistry graph-neural-network drug drug-pair polypharmacy drug-discovery pharma drug-interaction chemistry biology machine-learning torch geometric-deep-learning geometry smiles smiles-strings torchdrug
Language:Python 699
pcko1 / Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
drug-discovery neural-network denovo-design lstm-neural-networks autoencoders smiles-strings molecules
Language:Python 180
pckroon / pysmiles
A lightweight python-only library for reading and writing SMILES strings
smiles-strings writing-smiles smiles cheminformatics python hacktoberfest
Language:Python 128
MolecularAI / QSARtuna
QSARtuna: QSAR model building with the optuna framework
qsar qsar-models hyperparameter-optimization compchem computational-chemistry optuna smiles-strings
Language:Jupyter Notebook 45
Aropha / get-chemical-smiles-by-cas-or-name
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
chemistry cheminformatics python3 cas smiles-strings automation selenium
Language:Jupyter Notebook 26
Ramprasad-Group / PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
polymer structure-prediction initial-geometries smiles-strings lammps-input vasp-poscar autonomous-model-generator amorphous-model crystal-model infinite-polymer-chain loop-oligomer oligomer
Language:Jupyter Notebook 24
kevinshen56714 / emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
lammps lammps-data lammps-python-interface molecular-dynamics molecular-dynamics-simulation monte-carlo smiles-strings
Language:Perl 11
ClapeyronThermo / GCIdentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
group-contribution joback smiles-strings unifac
Language:Julia 10
zhaoqy1996 / TCIT_thermo
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
smiles-strings enthalpy thermochemistry
Language:Python 7
mathcom / MolBit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
de-novo-drug-design deep-learning genetic-algorithm gumbel-softmax smiles-strings variational-autoencoder
Language:Jupyter Notebook 6
davidlorenzana / smilez
Smilez is a simple compression library for SMILES strings.
smiles smiles-strings smiles-code
Language:C 5
jcorreia11 / SMILESAugmentation
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
cheminformatics chemoinformatics data-augmentation rdkit smiles-strings reaction-smiles selfies levenshtein-augmentation smiles-augmentation
Language:Python 5
Knowledgator / chemical-converters
Encoder-decoders for translating different chemical formats.
chemistry encoder-decoder iupac smiles-strings
Language:Python 4
volvox292 / mass2smiles
deep learning based prediction of structures and functional groups from MS/MS spectra
deep-learning mass-spectrometry smiles-strings structure-prediction
Language:Jupyter Notebook 4
bobbylight / random-acts-of-kinase
A web application to track the kinase research done by the SGC.
kinases webpack vuejs2 spring-boot kinase compounds smiles-strings
Language:Java 3
PepToCodes
brendaferrari / PepToCodes
Script developed to transform the amino acid smiles to one letter code for later analysis
peptide-sequences python smiles smiles-strings
Language:Python 3
davidjtoomer / RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
chemistry organic-chemistry retrosynthesis smiles-strings graph-partitioning
Language:C++ 3
MoleculeTransformers / moleculenet-smiles-bert-mixup
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
bert enumeration mixup moleculenet pytorch smiles-strings transformers
Language:Python 3
RohanV01 / Chemiformatics-Calculation-for-Drug-Discovery
This repository serves as a comprehensive toolkit for performing cheminformatics calculations in the context of drug discovery. It provides a range of algorithms, tools, and code snippets tailored to assist researchers and professionals working in the field of pharmaceuticals and drug development.
bioinformatics cheminformatics smiles-strings
Language:Jupyter Notebook 2
8bitshit / DrugSearchEngine
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
drug-discovery drugs pandas rdkit-chem smiles-strings streamlit streamlit-webapp python
Language:Python 1
AndreaTorti-01 / MolCompPresentation
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
compression cuda gpu-computing hip rocm smiles smiles-strings
1
Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
IoDiakou / Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
Code to retrieve drugs against a desired target using the ChEMBL database API
chembl cheminformatics drug-discovery smiles-strings webscraping
Language:Python 1
mattravenhall / BinaryStringClassifier
Binary string classification of SMILES with an LSTM
classification keras lstm lstm-model smiles smiles-strings tensorflow
Language:Python 1
wwydmanski / molecular-optimization
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
cheminformatics optimization smiles-strings
Language:Jupyter Notebook 1
jtd1g16 / HLC_Prediction
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
python descriptors-calculated smiles-strings hlc prediction jupyter-notebooks cheminformatics machine learning
Language:Fortran 0
kayneong / LogP-Prediction
Prediction of LogP from SMILES datasets of chemical molecules
chemistry deep-learning machine-learning rdkit-chem smiles-strings visualisation
Language:Jupyter Notebook 0
Mblakey / wiswesser
Wiswesser Line Notation Project
cheminformatics notation cheminformatics-and-compchem chemistry smiles smiles-strings
Language:C++ 0
ML4Science2023 / SlytherinSeers
All the codes used by team "SlytherinSeers" are available here.
machine-learning smiles-strings
Language:Python 0
tjkessler / smiles-encoder
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
computational-chemistry one-hot-encoding smiles smiles-strings
Language:Python 0
funcompbio / assignment-6
Assignment 6 for the FCB subject at UPF
python programming chemoinformatics smiles-strings
MauricioCafiero / ChemistryAutoencoders_and_GenerativeModels
A collections of basic autoencoders and Generative models for chemistry
autoencoders gan variational wgan-gp pixelcnn smiles-strings
Language:Jupyter Notebook
paulat0grant / ACST
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
cheminformatics chemistry smiles-strings
Language:Python
scbirlab / schemist
⬢⬢⬢ Organizing and processing tables of chemical structures.
cheminformatics chemistry selfies smiles smiles-strings
Language:Python
shubhamkrpandey19 / Message-Passing-Neural-Network-MPNN-for-Regression
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)
gnn-learning liquid-crystals melting-point-prediction mpnn-model smiles-strings
Language:Python

smiles-strings

AstraZeneca / chemicalx

pcko1 / Deep-Drug-Coder

pckroon / pysmiles

MolecularAI / QSARtuna

Aropha / get-chemical-smiles-by-cas-or-name

Ramprasad-Group / PSP

kevinshen56714 / emc-pypi

ClapeyronThermo / GCIdentifier.jl

zhaoqy1996 / TCIT_thermo

mathcom / MolBit

davidlorenzana / smilez

jcorreia11 / SMILESAugmentation

Knowledgator / chemical-converters

volvox292 / mass2smiles

bobbylight / random-acts-of-kinase

brendaferrari / PepToCodes

davidjtoomer / RetroCHEM

MoleculeTransformers / moleculenet-smiles-bert-mixup

RohanV01 / Chemiformatics-Calculation-for-Drug-Discovery

8bitshit / DrugSearchEngine

AndreaTorti-01 / MolCompPresentation

IoDiakou / Automatic-collection-of-drugs-for-specific-target-from-ChEMBL

mattravenhall / BinaryStringClassifier

wwydmanski / molecular-optimization

jtd1g16 / HLC_Prediction

kayneong / LogP-Prediction

Mblakey / wiswesser

ML4Science2023 / SlytherinSeers

tjkessler / smiles-encoder

funcompbio / assignment-6

MauricioCafiero / ChemistryAutoencoders_and_GenerativeModels

paulat0grant / ACST

scbirlab / schemist

shubhamkrpandey19 / Message-Passing-Neural-Network-MPNN-for-Regression