Improve visualization of RInChI on landing pages of reactions

[flange-ipb]

Hello,

on the landing pages of reactions (e.g. reaction 1364) the RInChI and RInChIKeys are shown by expanding the RInChIKey Table.

I think the shown RInChI is missing RInChI=. Using for instance a RInChI string in rinchi_lib's rinchilib_file_text_from_rinchi requires that.

In the example 1.00.1S/C17H9BrO3/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9H<>C23H19BrO3/c1-13-11-18-20(25)15-7-3-4-8-16(15)21(26)23(18,12-14(13)2)22(27)17-9-5-6-10-19(17)24/h3-10,18H,11-12H2,1-2H3<>C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3!CH2Cl2/c2-1-3/h1H2/d+ should become RInChI=1.00.1S/C17H9BrO3/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9H<>C23H19BrO3/c1-13-11-18-20(25)15-7-3-4-8-16(15)21(26)23(18,12-14(13)2)22(27)17-9-5-6-10-19(17)24/h3-10,18H,11-12H2,1-2H3<>C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3!CH2Cl2/c2-1-3/h1H2/d+.

What about the RInChIKeys?
rinchi_lib's rinchilib_rinchikey_from_rinchi function also attaches Long-RInChIKey=, Short-RInChIKey= and Web-RInChIKey= (see example test data). InChIKey on the other hand doesn't do it like that.

Maybe @gblanke02 can point us to a "best practice style guide" for RInChI.

Best,
Frank

[gblanke02]

Dear all, We have not developed a style guide for the RInChI up to now. But in most of the cases we have presented it like in the current version of the Webtool or alterntaivley without the individual heaer lines lie “RInChI”, “Long-RInChI” etc. RInChI RInChI=1.00.1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2<>C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2/d- Long-RInChIKey Long-RInChIKey=SA-BUHFF-CGZZMOTZOONQIA-UHFFFAOYSA-N--QCRFMSUKWRQZEM-UHFFFAOYSA-N Short-RInChIKey Short-RInChIKey=SA-BUHFF-CGZZMOTZOO-QCRFMSUKWR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ Web-RInChIKey Web-RInChIKey=WFMCAZZVVCJMOLUPP-NUHFFFADPSCTJSA RAuxInfo RAuxInfo=1.00.1/0/N:6,7,4,5,3,1,2,8/E:(1,2)(3,4)(5,6)/rA:8nCCCCCCCO/rB:s1;s2;s3;s1;s4;s5s6;d2;/rC:9.8295,-4.3064,0;10.6134,-3.6888,0;11.5864,-3.9114,0;12.0205,-4.8072,0;9.835,-5.3136,0;11.5871,-5.7142,0;10.6134,-5.9368,0;10.394,-2.7132,0;<>0/N:6,7,4,5,3,1,2,8/E:(1,2)(3,4)(5,6)/rA:8nCCCCCCCO/rB:s1;s2;s3;s1;s4;s5s6;s2;/rC:1.8295,-4.5186,0;2.6134,-3.901,0;3.5864,-4.1236,0;4.0205,-5.0194,0;1.835,-5.5258,0;3.5871,-5.9264,0;2.6134,-6.149,0;2.394,-2.9254,0; Best wishes Gerd Von: flange-ipb ***@***.***> Gesendet: Freitag, 24. November 2023 11:31 An: ComPlat/chemotion_REPO ***@***.***> Cc: ***@***.***; Mention ***@***.***> Betreff: [ComPlat/chemotion_REPO] Improve visualization of RInChI on landing pages of reactions (Issue #60) Hello, on the landing pages of reactions (e.g. reaction 1364<https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-VQHSHKAJCS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ>) the RInChI and RInChIKeys are shown by expanding the RInChIKey Table. I think the shown RInChI is missing RInChI=. Using for instance a RInChI string in rinchi_lib's rinchilib_file_text_from_rinchi<https://github.com/IUPAC-InChI/RInChI/blob/0e14efe8ca7509262fe7b7aecd8c900ef00ffd9f/src/rinchi_lib/rinchi_lib.h#L98> requires that. In the example 1.00.1S/C17H9BrO3/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9H<>C23H19BrO3/c1-13-11-18-20(25)15-7-3-4-8-16(15)21(26)23(18,12-14(13)2)22(27)17-9-5-6-10-19(17)24/h3-10,18H,11-12H2,1-2H3<>C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3!CH2Cl2/c2-1-3/h1H2/d+ should become RInChI=1.00.1S/C17H9BrO3/c18-14-8-4-3-7-12(14)17(21)13-9-15(19)10-5-1-2-6-11(10)16(13)20/h1-9H<>C23H19BrO3/c1-13-11-18-20(25)15-7-3-4-8-16(15)21(26)23(18,12-14(13)2)22(27)17-9-5-6-10-19(17)24/h3-10,18H,11-12H2,1-2H3<>C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3!CH2Cl2/c2-1-3/h1H2/d+. What about the RInChIKeys? rinchi_lib's rinchilib_rinchikey_from_rinchi function also attaches Long-RInChIKey=, Short-RInChIKey= and Web-RInChIKey= (see example test data<https://github.com/IUPAC-InChI/RInChI/blob/main/src/rinchi_lib/test.py.expected_output.txt>). InChIKey on the other hand doesn't do it like that. Maybe @gblanke02<https://github.com/gblanke02> can point us to a "best practice style guide" for RInChI. Best, Frank — Reply to this email directly, view it on GitHub<#60>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AT3EDCJFWXA5V4LKCPTNND3YGBZM7AVCNFSM6AAAAAA7Y5LVE2VHI2DSMVQWIX3LMV43ASLTON2WKOZSGAYDSNBYGU3TMOA>. You are receiving this because you were mentioned.Message ID: ***@***.******@***.***>>