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Commits on Jan 8, 2025

• adaptation for p_m_ct keyword in Macromodel Files

  ruslankotl

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Commits on Jan 7, 2025

• fixes to conformational search parsing

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Commits on Jan 3, 2025

• adapt macromodel parser for partial CT blocks

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Commits on Dec 13, 2024

• adapted regression to mre quantiles

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• Merge branch 'enhance_debug_log'

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Commits on Dec 12, 2024

• stitch quantile regressor together

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• add code to store model quantiles

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• Workflow 'calculations_complete' flag now works as expected

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• add some comments to run_cs.py

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• add debug mode for reading paths to DFT calculations

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• preserve dataframe order when adding results from neural net

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Commits on Dec 10, 2024

• change entry point

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Commits on Dec 4, 2024

• fixed default config path

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Commits on Dec 1, 2024

• rearrange files for better logging

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Commits on Nov 2, 2024

• EmbedMolecule now imported from the same modeule

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• merge remote 1

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• consistent conformer generation

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• Merge pull request #4 from jbr87002/debug_multiple_calcs

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• quantile regression within an end-to-end model

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Commits on Oct 30, 2024

• Use fixed randomSeed=0 for conformer embedding when cleaning structures

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Commits on Oct 20, 2024

• Merge branch 'master'

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Commits on Oct 8, 2024

• Implemented quantile regression

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Commits on Oct 7, 2024

• Merge pull request #3 from jbr87002/tensorflow_version

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Commits on Oct 1, 2024

• Updated requirements to require tensorflow<=2.14

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Commits on Aug 30, 2024

• back to scipy KDE object

  ruslankotl

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Commits on Aug 29, 2024

• add matching algorithm support for carbon NMR

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• fix KDE typo

  ruslankotl

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• add setup.py for editable install

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• change multiprocessing to joblib

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• Support for scikit-learn KDE objects

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Commits on Aug 28, 2024

• remove NeedsHs()

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Commits on Aug 27, 2024

• fix property setting

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• unset strict option in zip methods for conformers and DFT data

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• checks for explicit Hs in diastereomer generation

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Commits on Aug 26, 2024

• add licence

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