Topic: smiles-strings Goto Github
Some thing interesting about smiles-strings
Some thing interesting about smiles-strings
smiles-strings,This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
User: 8bitshit
smiles-strings,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
User: andreatorti-01
smiles-strings,Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.
Organization: aropha
smiles-strings,A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Organization: astrazeneca
Home Page: https://chemicalx.readthedocs.io
smiles-strings,A web application to track the kinase research done by the SGC.
User: bobbylight
Home Page: https://randomactsofkinase.org
smiles-strings,Script developed to transform the amino acid smiles to one letter code for later analysis
User: brendaferrari
smiles-strings,tools to perform group contribution (GC) identification, given the SMILES of a compound
Organization: clapeyronthermo
smiles-strings,11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
User: dangnh0611
smiles-strings,Variational Autoencoder (VAE)-based molecular SMILES string generator
User: daoyuanli2816
smiles-strings,A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
User: davidjtoomer
smiles-strings,Smilez is a simple compression library for SMILES strings.
User: davidlorenzana
smiles-strings,Assignment 6 for the FCB subject at UPF
Organization: funcompbio
Home Page: https://funcompbio.github.io
smiles-strings,Code to retrieve drugs against a desired target using the ChEMBL database API
User: iodiakou
smiles-strings,SMILES, SELFIES and Reaction SMILES augmentation using RDKit
User: jcorreia11
smiles-strings,Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
User: jtd1g16
smiles-strings,Prediction of LogP from SMILES datasets of chemical molecules
User: kayneong
smiles-strings,Python interface for Enhanced Monte Carlo (EMC)
User: kevinshen56714
Home Page: https://pypi.org/project/emc-pypi/
smiles-strings,Encoder-decoders for translating different chemical formats.
Organization: knowledgator
Home Page: https://www.knowledgator.com/
smiles-strings,Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
User: kyllev
Home Page: https://kyll.dk/SMILES-Mapper/
smiles-strings,De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)
User: mathcom
smiles-strings,Binary string classification of SMILES with an LSTM
User: mattravenhall
Home Page: https://mattravenhall.github.io/2022/04/03/BinaryStringClassifier.html
smiles-strings,A collections of basic autoencoders and Generative models for chemistry
User: mauriciocafiero
smiles-strings,Wiswesser Line Notation Project
User: mblakey
smiles-strings,All the codes used by team "SlytherinSeers" are available here.
Organization: ml4science2023
smiles-strings,QSARtuna: QSAR model building with the optuna framework
Organization: molecularai
smiles-strings,Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
Organization: moleculetransformers
smiles-strings,Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
User: paulat0grant
Home Page: https://paulat0grant.github.io/ACST/
smiles-strings,A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
User: pcko1
Home Page: https://www.nature.com/articles/s42256-020-0174-5
smiles-strings,A lightweight python-only library for reading and writing SMILES strings
User: pckroon
smiles-strings,PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
Organization: ramprasad-group
smiles-strings,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.
User: rohanv01
smiles-strings,⬢⬢⬢ Organizing and processing tables of chemical structures.
Organization: scbirlab
Home Page: https://schemist.readthedocs.org
smiles-strings,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)
User: shubhamkrpandey19
smiles-strings,Drug discovery with ML and DL approach
User: tiennguyen93
smiles-strings,One-hot encoding for simple molecular-input line-entry system (SMILES) strings
User: tjkessler
smiles-strings,deep learning based prediction of structures and functional groups from MS/MS spectra
User: volvox292
smiles-strings,A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
User: wwydmanski
smiles-strings,Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
User: zhaoqy1996
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