nlesc-flamingo - Flamingo 0.3.0

What's Changed

• restart from last batch by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/34
• Dev by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/36
• allow the user to change the batch size by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/37
• run molecular filters in parallel #38 by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/39
• Solve issue reading billions of molecules by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/40
• removed unused print statement by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/42
• implement a filter for maximum number of functional groups by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/44
• add more functional groups to the single functional group filter by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/45
• Create single functional group filter by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/46
• replace set by frozenset by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/47
• add support for python 3.9 by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/48
• update documentation by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/49
• minor syntax fixes by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/50
• Drug-likeness new feature by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/52
• Run drug likeness only if requested by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/53
• Skip bond calculation as a feature by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/55
• Catch errors calling RDKit to compute drug-likeness properties by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/56
• skip smile if it doesn't have an inverse mol2smile representation by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/57
• reintroduce distance to the molecule featurizer by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/58
• Reset the molecular index when computing the druglikeness by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/60
• Create interface to cosmo-rs by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/61
• run fast sigma using a single Core by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/62
• remove atomic and bond features by @felipeZ in https://github.com/nlesc-nano/flamingo/pull/64
• REL: Prepare for a flamingo release on pypi by @BvB93 in https://github.com/nlesc-nano/flamingo/pull/65

Full Changelog: https://github.com/nlesc-nano/flamingo/compare/v0.2.1...0.3.0

- Python
Published by BvB93 over 4 years ago

nlesc-flamingo - Version 0.2.1

Changes

• Use all the available CPU to compute bulkiness with CAT by calling the imap_unordered Pool's method.
• Remove the batch_size input parameter and fix it to 1000.

- Python
Published by felipeZ about 5 years ago

nlesc-flamingo - Version 0.2.0

0.2.0 [03/11/2020]

• Workflow to compute properties using CAT

- Python
Published by felipeZ over 5 years ago

nlesc-flamingo - Version 0.1.0

0.1.0 (14/10/2020)

Added

• Move swan functionality to compute and filter properties flamingo

- Python
Published by felipeZ over 5 years ago