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Demiurge

imported

therapeutics/demiurge

Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in…

Machine-generated from the listed sources and not yet reviewed by a human.

Demiurge project image
GitHub preview card for Prospero1988/Demiurge. Served by its origin, not stored here, and not covered by this registry’s licence.
record
Category
Therapeutics
Subcategory
unknown
License
MIT(osi)
Status
maintained
Maturity
deployed
Organization
unknown
Country
unknown
Homepage
unknown
Repository
github.com/Prospero1988/Demiurge
Documentation
unknown
Tags
cheminformatics · chemistry · data-preprocessing · deep-learning · ecfp4 · feature-extraction · input-generation · java · logd · machine-learning · molfile · nmr · nmr-spectroscopy · nmrshift-db · open-source · prediction · python · rdkit
Regulatory
unknown
similar by tags

Computed from shared tags, weighted so a rare tag counts for more than a common one. These are suggestions, not curated relationships.

  • logD_predictorcheminformatics · logd · nmr · nmr-spectroscopy · rdkit

    Prediction of CHI logD from ¹H/¹³C NMR spectra and molecular fingerprints using ML and deep learning.

  • ChemSharpcheminformatics · chemistry · nmr · nmr-spectroscopy

    Library for processing of chemistry related files (aiming at spectroscopy and structural files)

  • MolDeTrcheminformatics · chemistry · nmr · nmr-spectroscopy

    Chemistry-informed deep learning (1D Deformable-DETR) for automated ¹H NMR multiplet detection: δ, coupling J, proton count and line width in one forward pass.

  • magnetsteinchemistry · nmr · nmr-spectroscopy

    Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

  • SpectraFPcheminformatics · chemistry · nmr-spectroscopy

    A package to perform fingerprints from spectroscopy datas.

  • ALKYLcheminformatics · chemistry · rdkit

    Claude Plugin for CompChem , Drug Discovery & Organic Chemistry reasoning

sources
  1. api.github.com/repos/Prospero1988/Demiurge
    retrieved 2026-08-25 · via github-api

    Machine-imported from GitHub search. Last push 2025-12-16, 3 stars, license reported as MIT. Category and schematic were assigned by keyword heuristics and are unreviewed.

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machine-readable

/v1/entries/35.json→ .entries["demiurge"]

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