Indigo 1.16.0

Released 2024-01-30

Features

  • #1185 Macromolecules export from MolV3000 to KET

  • #1381 Macromolecules import from KET

Bugs

  • #1395 Class and naturalAnalog of KET monomerTemplate should be optional

  • #1405 Valence is lost for Mol and Rxn files

  • #1415 Incorrect S-Group count in MOL V3000 header if ImplicitH is set

  • #1346 Extended SMILES: Atropisomer is displayed incorrectly

  • #1304 Indigo accepts [#6] notation in SMILES mode

  • #1355 Error appears when pressing ‘Layout’

  • #1330 Implicit H count is not added to the SMARTS file

  • #1358 Error while loading [!#6,!#7,!#8] smarts

  • #1357 Wrong atom list when paste structure as SMARTS

  • #1292 valid SMARTS with cycles cause error in loader

  • #1349 Symbol for topology chain is missing in SMARTS file

  • #1351 Error returned when try to convert structure with custom query for bond into SMARTS format

  • #1283 wrong chirality generated by SMARTS load/save

  • #1329 Aromacity is incorrectly marked in the SMARTS file

  • #1325 Indigo should return warning for some attributes

  • #1328 Chirality is not added to the SMARTS file

  • #1281 Support SMARTS “or unspecified” bond property in custom queries

  • #1321 When saving a structure with set up Implicit H count and any other atom attribute then an error appears

  • #1309 Error appears while trying to save some element with set up H count and implicit H count

  • #1319 Directional bonds are encoded incorrectly in SMARTS

  • #1183 Support monomer templates import from KET-format

  • #1184 Support monomer templates export into KET-format

  • #1310 Error appears while opening SMARTS file with query which contains comma

  • #1322 Reaction cannon be saved in convert function

  • #1303 Return original format from convert and layout function

  • #1316 SMARTS saver miss component level grouping

  • #1254 SMARTS with component-level grouping saved without ‘()’

  • #1252 SMARTS loader load grouped components as separate molecules

  • #1245 Reaction/Molecule autoloaders don’t load SMARTS

  • #914 Why is the code InChI=123 valid?

  • #1224 Different indent after loading reaction from file and after layout it.

  • #1221 An empty structure is returned given incorrect InChi string

Improvements

  • #1338 Use docker image for building npm packages and apply tags while publish

Full Changelog: https://github.com/epam/Indigo/compare/indigo-1.14.0…indigo-1.16.0