Alternatives and similar repositories for rowan-mcp

Users that are interested in rowan-mcp are comparing it to the libraries listed below

• lamalab-org / secs
  SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.
  ☆20Updated 3 weeks ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated last year
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆37Updated 2 months ago
• aspuru-guzik-group / kraken
  Code to compute electronic and steric features to create a database of ligands and their properties
  ☆18Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆15Updated 2 weeks ago
• PistoiaAlliance / UDM
  The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…
  ☆19Updated 4 years ago
• ekraka / TS-GAN
  ☆12Updated 2 years ago
• whitead / synspace
  Synthesis generative model
  ☆47Updated 6 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆43Updated 3 weeks ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 6 months ago
• iribirii / smiles2svg
  ☆28Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 4 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆24Updated 5 months ago
• KurtzmanLab / SSTMap
  Solvation Structure and Thermodynamic Mapping
  ☆40Updated last year
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated 3 weeks ago
• rowansci / egret-public
  ☆73Updated last month
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆25Updated 4 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated 3 months ago
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆41Updated 2 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated last year