Indigo 1.18.0¶

Released 2024-02-29

Features¶

#1412 Nucleotide splitting for V3000 molfile SCSR
#1450 No naturalAnalogShort in KET for basic aminoacids during conversion MOLV3000 -> KET
#1436 Expose Fold/Unfold hydrogens function in indigo API
#1440 Add support for query features in MOL, SDF and RXN formats (Marvin extension)
#1426 Import sequence format for RNA, DNA and PEPTIDES
#1589 Apply hydrogens folding/unfolding with respect to selected atoms

Bugs¶

#1307 Error in DevTool console about memory access out of bound when call ‘ketcher.getRxn()’
#1431 Crash during parsing query mol-file
#1439 Indigo can’t parse KET with R-Site as a leaving group
#1232 Multi-line reaction cause access violationg exception.
#1423 Common atoms loaded as aliphatic in SMARTS mode
Update bug_report.md
#1458 Failed UT api\indigo_test.py:test_convert_smarts
#1460 ImplicitH set to zero casue error loading query molecule from ket
#1446 Dearomatization does not work with query features
PostgreSQL 11 EOL support
#1465 Unable to load specific mol-file
#1484 Query molecule convert implicit/explicit hydrogens cause error
#1512 Broken string-formats support for wasm
#1452 Convert from implicit hydrogens change layout
#1463 Macro: Some molecules are not perfect on preview tooltip
#1524 Dearomatizing doesn’t work for molecula with custom query fetures
#1568 Wrong molecule nodes enumeration in KET-file
#1476 Aromatization/Dearomatization wipes out SOME Ring bond count values
#1478 Dearomatization causes exception in case of Implicit H count query feature set to 4 (i.e. more than 2)
#1525 System attach two explicit hydrogens to aromatized ring
#1573 Add/Remove explicit hydrogens can’t be applied to fullerene C60 - system throws exception
#1567 System can’t copy atom with custom query feature to clipboard
#1534 Presence of stand alone H2 molecule on the canvas breaks Add explicit hydrogens feature (it stops working)
#1468 Valence lost on loading molfile with MRV extension.
#1472 Dearomatization wipes out Aromaticity query property
#1504 Molfile MRV extension generated for “H count”
#1500 Atom Query feature export: System replace “Ring membership” values with “Ring Bond Count” ones for value 0 - export to SDF V2000 file
#1564 Add/Remove explicit hydrogens wanishes “Chirality” value
#1598 Macro: V3000 export: leaving groups are displayed as side chain connections for standard presets added to canvas
#1533 System attach two explicit hydrogens to atoms connected to “any type” bonds
#1608 convert_explicit_hydrogens response doesn’t comply with the ket schema
#1538 Add/Remove explicit hydrogens feature doesn’t work if atom with problem valence present on canvas (crash happens)
#1614 Adding hydrogens doesn’t work for bonds with No center value of Reacting Center
#1550 Add/Remove explicit hydrogens feature doesn’t work for “Any Atom” molecule with valence value set
#1593 Macro: V3000 import: removed 5’ phosphate is displayed in Ketcher
#1483 Unable to past empty reaction (arrow only) from clipboard to canvas
#1607 Unable to load large base64 CDX content to canvas if remote indigo used`
#1536 Add/Remove explicit hydrogens feature doesn’t work for reactions on canvas (crash happens)
#1652 Unfold hydrogens does not select added bonds
#1640 System adds hydrogens for only one atom among many selected by
#1634 Add/Remove hydrogens doesn’t work for atoms with Radical=Triplete if atom with query feature present on the canvas
#1629 Add/Rmove hydrogens process should count R-Group attachment point as hydrogen
#1695 CDX loader failed if object with zero id follow by reaction
#1697 CDX loader crashed on some files with abbreviations by
#1684 System put on the canvas two arrows (one above other) per each arrow on target CDX
#1724 Fold hydrogen in reaction with selection works wrong by
#1730 UT cano/permutations is too slow by
#1576 Bad molecule layout after adding hydrogens (Chlorophyll A)
#1685 System shows attached abbreviation group in wrong position

Full Changelog: https://github.com/epam/Indigo/compare/indigo-1.16.0…indigo-1.18.0