hserf / DOSY_Net

Related projects ⓘ

Alternatives and complementary repositories for DOSY_Net

• jvansan / nmrshiftdb_predictors_app
  ☆8Updated 4 years ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆17Updated 8 months ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆24Updated 4 months ago
• XiaqiongFan / DeepRaman
  A Universal and Accurate Method for Easily Component identification in Raman Spectroscopy Based on Deep Learning
  ☆25Updated last month
• StefanoSanvitoGroup / BERT-PSIE-TC
  A dataset of Curie temperatures automatically extracted from scientific literature with the use of the BERT-PSIE pipeline
  ☆12Updated last year
• mahynski / pychemauth
  Chemometric analysis methods implemented in python
  ☆9Updated last week
• thejonaslab / rassp-public
  Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…
  ☆17Updated last year
• deepanshs / mrsimulator
  A fast solid-state NMR spectrum simulation and analysis library.
  ☆34Updated this week
• zmzhang / SigmaCCS
  Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification
  ☆15Updated last year
• tsudalab / FL_ChemTS
  molecule design for fluorescence
  ☆11Updated 3 years ago
• lidawei1975 / deep
  ANN based NMR peak picker
  ☆16Updated 2 months ago
• sametz / nmrsim
  A Python library for NMR simulation
  ☆21Updated 10 months ago
• figotj / Polymer_Tg_
  ☆10Updated 2 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆11Updated 9 months ago
• egtai / MD_LJP
  An elementary MD simulation program written in python
  ☆23Updated 3 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆31Updated 6 years ago
• InnocentBug / G-BigSMILES
  Generator of SMILES string from bigSMILES with extension
  ☆16Updated last month
• NMRPy / nmrpy
  A Python module for processing NMR spectra.
  ☆20Updated last month
• michaelmarty / AnalChem
  Python notebooks for teaching analytical chemistry
  ☆12Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆32Updated last month
• Ryan21wy / EasyCID
  Component Identification with Raman Spectroscopy Made Easy
  ☆14Updated last year
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆16Updated last month
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated 8 months ago
• XiaqiongFan / DeepCID
  Deep-Learning-Based Components Identification for Raman Spectroscopy
  ☆41Updated 4 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 3 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• nmrML / nmrML
  nmrML is an open mark-up language for NMR data. This is the official repository for development of the nmrML schema and NMR ontology.
  ☆30Updated last month
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆55Updated last year
• joppli / XRD_denoising
  X-ray diffraction denoising using deep convolutional neural networks
  ☆9Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆31Updated 2 years ago