gblanke02
commented
10 months ago 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 1364https://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_rinchihttps://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 datahttps://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 @gblanke02https://github.com/gblanke02 can point us to a "best practice style guide" for RInChI.
Best, Frank
— Reply to this email directly, view it on GitHubhttps://github.com/ComPlat/chemotion_REPO/issues/60, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AT3EDCJFWXA5V4LKCPTNND3YGBZM7AVCNFSM6AAAAAA7Y5LVE2VHI2DSMVQWIX3LMV43ASLTON2WKOZSGAYDSNBYGU3TMOA. You are receiving this because you were mentioned.Message ID: @.**@.>>
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 _rinchilib'srinchilib_file_text_from_rinchirequires 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 becomeRInChI=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? _rinchilib's
rinchilib_rinchikey_from_rinchifunction also attachesLong-RInChIKey=,Short-RInChIKey=andWeb-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