smiles-strings
There are 36 repositories under smiles-strings topic.
AstraZeneca/chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
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.
pckroon/pysmiles
A lightweight python-only library for reading and writing SMILES strings
MolecularAI/QSARtuna
QSARtuna: QSAR model building with the optuna framework
Aropha/get-chemical-smiles-by-cas-or-name
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
Ramprasad-Group/PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
kevinshen56714/emc-pypi
Python interface for Enhanced Monte Carlo (EMC)
ClapeyronThermo/GCIdentifier.jl
tools to perform group contribution (GC) identification, given the SMILES of a compound
mathcom/MolBit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
zhaoqy1996/TCIT_thermo
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
davidlorenzana/smilez
Smilez is a simple compression library for SMILES strings.
jcorreia11/SMILESAugmentation
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
volvox292/mass2smiles
deep learning based prediction of structures and functional groups from MS/MS spectra
Knowledgator/chemical-converters
Encoder-decoders for translating different chemical formats.
bobbylight/random-acts-of-kinase
A web application to track the kinase research done by the SGC.
brendaferrari/PepToCodes
Script developed to transform the amino acid smiles to one letter code for later analysis
davidjtoomer/RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
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.
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.
8bitshit/DrugSearchEngine
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
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
IoDiakou/Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
Code to retrieve drugs against a desired target using the ChEMBL database API
mattravenhall/BinaryStringClassifier
Binary string classification of SMILES with an LSTM
wwydmanski/molecular-optimization
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
jtd1g16/HLC_Prediction
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
kayneong/LogP-Prediction
Prediction of LogP from SMILES datasets of chemical molecules
MauricioCafiero/ChemistryAutoencoders_and_GenerativeModels
A collections of basic autoencoders and Generative models for chemistry
Mblakey/wiswesser
Wiswesser Line Notation Project
ML4Science2023/SlytherinSeers
All the codes used by team "SlytherinSeers" are available here.
tjkessler/smiles-encoder
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
funcompbio/assignment-6
Assignment 6 for the FCB subject at UPF
KylleV/SMILES-Mapper
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
paulat0grant/ACST
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
scbirlab/schemist
⬢⬢⬢ Organizing and processing tables of chemical structures.
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)
TienNguyen93/drug-discovery
Drug discovery with ML and DL approach