Package: libinchi1.07 Version: 1.07.1+dfsg-3 Severity: normal File: inchi X-Debbugs-Cc: nbeh...@yahoo.com
Dear Maintainer, The compiled reference executable of InChI 1.07.1[1] for Linux 64bit assigns InChI for .sdf in either v2000, or v3000 dialect. While replying to an issue report,[2] I noticed `inchi_main` as packaged by DebiChem currently supports only the elder v2000 style. I suggest to amend the package's functionality to allow either input format be accepted. See the log attached below: ```shell @debian:~/Desktop/issue_debian$ obabel -:"C" -h --gen3d -O style_2000.sdf 1 molecule converted @debian:~/Desktop/issue_debian$ inchi_main style_2000.sdf InChI version 1, Software v. 1.07 (Library call example, classic API) Linux 64-bit Build (gcc 14.2.0) of Sep 3 2024 05:44:57 Opened log file 'style_2000.sdf.log' Opened input file 'style_2000.sdf' Opened output file 'style_2000.sdf.txt' Opened problem file 'style_2000.sdf.prb' Generating standard InChI Input format: MOLfile Output format: Plain text Full Aux. info Timeout per structure: 60000 msec Up to 1024 atoms per structure Structure 2 could not be read: Detected end of file. Processed 1 structure, 0 errors. @debian:~/Desktop/issue_debian$ cat style_2000.sdf.txt * Input_File: "style_2000.sdf" Structure: 1 InChI=1S/CH4/h1H4 AuxInfo=1/0/N:1/rA:5nCHHHH/rB:s1;s1;s1;s1;/rC:.93,-.0596,.0392;2.0222,-.0596,.0392;.5659,-.4666,.9851;.5659,-.6753,-.7862;.5659,.963,-.0813; @debian:~/Desktop/issue_debian$ @debian:~/Desktop/issue_debian$ obabel -:"C" -h --gen3d -O style_3000.sdf -x3 1 molecule converted @debian:~/Desktop/issue_debian$ inchi_main style_3000.sdf InChI version 1, Software v. 1.07 (Library call example, classic API) Linux 64-bit Build (gcc 14.2.0) of Sep 3 2024 05:44:57 Opened log file 'style_3000.sdf.log' Opened input file 'style_3000.sdf' Opened output file 'style_3000.sdf.txt' Opened problem file 'style_3000.sdf.prb' Generating standard InChI Input format: MOLfile Output format: Plain text Full Aux. info Timeout per structure: 60000 msec Up to 1024 atoms per structure Error 171 (no INChI; Molfile V3000 input is not supported) inp structure #1. Structure 2 could not be read: Detected end of file. Processed 1 structure, 1 error. @debian:~/Desktop/issue_debian$ cat style_3000.sdf.txt * Input_File: "style_3000.sdf" InChI=1S// @debian:~/Desktop/issue_debian$ ``` Regards, Norwid Behrnd [1] https://github.com/openbabel/openbabel/releases [2] https://github.com/IUPAC-InChI/InChI/issues/52 -- System Information: Debian Release: trixie/sid APT prefers testing APT policy: (500, 'testing') Architecture: amd64 (x86_64) Foreign Architectures: i386 Kernel: Linux 6.9.10-amd64 (SMP w/4 CPU threads; PREEMPT) Locale: LANG=en_US.UTF-8, LC_CTYPE=en_US.UTF-8 (charmap=UTF-8), LANGUAGE not set Shell: /bin/sh linked to /usr/bin/dash Init: systemd (via /run/systemd/system) LSM: AppArmor: enabled Versions of packages libinchi1.07 depends on: ii libc6 2.40-2 libinchi1.07 recommends no packages. libinchi1.07 suggests no packages. -- no debconf information
