Alternatives and similar repositories for ARTINA

Users that are interested in ARTINA are comparing it to the libraries listed below

• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆23Updated last month
• LindeSchoenmaker / SMILES-corrector
  ☆29Updated 3 weeks ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆24Updated last year
• OpenADMET / openadmet-models
  Machine learning workflows for the OpenADMET project
  ☆40Updated last week
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated last year
• mqcomplab / bblean
  BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries
  ☆103Updated this week
• lamalab-org / secs
  SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.
  ☆24Updated 4 months ago
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• emmaking-smith / Modular_Latent_Space
  The code corresponding to Transfer Learning for a Foundational Chemistry Model
  ☆12Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆44Updated 4 months ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆53Updated 2 weeks ago
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆51Updated 3 years ago
• datamol-io / splito
  Machine Learning dataset splitting for life sciences.
  ☆36Updated last year
• OpenADMET / openadmet-toolkit
  Toolkit for large scale ADMET modelling
  ☆23Updated last week
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆57Updated 4 months ago
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆54Updated 3 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆14Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated 2 years ago
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆21Updated 2 years ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆24Updated last year
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆38Updated last year
• rowansci / egret-public
  ☆77Updated last month
• wangxr0526 / Parrot
  Implementation of reaction condition prediction with Parrot
  ☆20Updated 2 years ago
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆59Updated this week
• YerevaNN / BARTSmiles
  BARTSmiles, generative masked language model for molecular representations
  ☆35Updated 2 years ago
• baoilleach / partialsmiles
  A validating SMILES parser, with support for incomplete SMILES
  ☆29Updated last year
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated this week