smiles-strings
There are 47 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
molML/s4-for-de-novo-drug-design
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
Ramprasad-Group/PSP
PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Aropha/get-chemical-smiles-by-cas-or-name
Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
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
DaoyuanLi2816/Molecule-Generator
Variational Autoencoder (VAE)-based molecular SMILES string generator
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.
dangnh0611/kaggle_leash_belka
11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
mathcom/MolBit
De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
molML/chemical-language-processing-for-bioactivity-prediction
The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"
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.
Songyosk/ML4SMILES
Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow
jcorreia11/SMILESAugmentation
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
davidjtoomer/RetroCHEM
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
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
kayneong/LogP-Prediction
Prediction of LogP from SMILES datasets of chemical molecules
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.
DrKenReid/VAE-for-Molecule-Discovery
A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.
jtd1g16/HLC_Prediction
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
mattravenhall/BinaryStringClassifier
Binary string classification of SMILES with an LSTM
molML/deep-cocrystal
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
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.
Gabriel-Grechuk/smiles-render-web
Online tool to help creating images from molecule SMILES.
GeekDruggist/DrugSearchEngine
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
IoDiakou/Automatic-collection-of-drugs-for-specific-target-from-ChEMBL
Code to retrieve drugs against a desired target using the ChEMBL database API
Mblakey/wiswesser
Wiswesser Line Notation Project
scbirlab/schemist
⬢⬢⬢ Organizing and processing tables of chemical structures.
wwydmanski/molecular-optimization
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
lina196/scaffold-structures-rdkit
Search by SMILES of interest and highlight Scaffolds (Rs)
scbirlab/lchemme
🚄 Training and applying large chemistry models for embeddings.