Closed QizhiSu closed 4 years ago
It seems to work for me. Can you tell me what operating system your on and the version of R, openbabel and ChemmineOB? Thanks.
Thank you very much for your reply. I am working with windows 10 64 bit, R version 3.6.2, openbabel 3.0.0, and ChemmineOB 1.24. I installed ChemmineOB package following the instruction on the website: https://www.bioconductor.org/packages/release/bioc/html/ChemmineOB.html
I installed the openbabel binary 3.0.0, do i need to set environment variables or to compile it ?
That version of ChemmineOB is not compatible with OpenBabel 3.0.0. There is a pre-release version of ChemmineOB (1.25.1) available that should work with it though. You can download it here: https://github.com/girke-lab/ChemmineOB/releases
You should not need to compile openbabel on windows.
As this is a pre-release version, I have not yet tested it on windows. So if you run into any problems, just let me know and I'll work on the windows version more today.
Alternatively, you could just install OpenBabel 2.4.1 if you don't need any features from 3.0.0. https://github.com/openbabel/openbabel/releases/tag/openbabel-2-4-1
Thanks a lot. after downloading ChemmineOB(1.25.1), how can I install this package?
If your using R Studio, you can go to "tool" -> "install packages". Then set the "install from" type to be "Package archive file". Then select the file you downloaded.
Many thanks. I just installed Openbabel 2.4.1, and then installed ChemmineOB package (1.24), but i got the same error. I have also tried it on other computers with the same result. it is quite weird.
I think I was mistaken. After reading some of my old notes (I've not dealt with the windows version for a few years), I remembered that the windows version of ChemmineOB is statically compiled against OpenBabel 2.3.2. That means that OpenBabel is embedded inside ChemmineOB, and it will just ignore whatever other version of OpenBabel is installed on your system.
Also after testing on windows a bit just now, I can see that most other formats work just fine. I think the problem is that the Inchi format itself is structured a little differently than the other formats (each format is a dynamically loadable module), and it just doesn't work on windows at all in this context. I vaguely recall have problems with that format in the past.
Sorry for the misdirection. I'll play with it a bit more myself, but I think the conclusion will be the same.
Never mind. Thanks a lot. For me, InChIKey doesn't work neither.
This old issue confirms it: https://github.com/girke-lab/ChemmineOB/issues/9#issuecomment-233056732. Note that the ChemmieR solution mentioned there is no longer supported.
Understand.
This might help: https://github.com/CDK-R/rinchi/
Thanks a lot. i will try.
I am now working with ubuntu 18.04.4. I have installed openbable 3.0.0. However, I failed to install chemmineOB 1.25.1 package as you suggested. please see the attachment below:
I'm not too familiar with "snaps", they may be putting their files in non-standard directories which will not be automatically found by R. Do you know what directory the snap was installed into? Can you give me a list of directories just under the openbabel snap directory? If I can understand the file structure more, I can give you some build options to specify the correct locations. Read the INSTALL file for some details.
Ideally, it should be installed from a .deb file, using just "apt-get install openbabel". Now for unbuntu 18, only 2.3.2 is available. But it looks like ubuntu 20 has 3.0.0 packaged. Don't know if that is an option for you.
Many thanks for your reply! I have successfully compiled Openbabel 3.0.0 in Linux mint, but I still got the same problem. I just unziped openbabel in the home directory, created a build folder in the home directory, and compiled openbabel following the instruction. https://open-babel.readthedocs.io/en/latest/Installation/install.html#compiling-open-babel
the obutil.h file is under the openbabel folder.
see the attachment.
is there anything wrong?
You have to run "make install" also. Be default that will install the files under /usr/local/. That step will add the obutil.h file (and probably some others) to the final installation.
yes, i have done "make install" as well. the obutil.h file is there.
Try the command
R CMD INSTALL --configure-args='--with-openbabel-include=/usr/local/include/openbabel3/ --with-openbabel-lib=/usr/local/lib ' ChemmineOB_1.25.1.tar.gz
For the lib option, you may need to add a subdirectory to that or not, I'm not sure. See if /usr/local/lib/openbabel3 exists and if so use it.
there is openbabel folder under lib. I have tried with this code. but i got the following error.
sukis@sukis-virtual-machine:~$ sudo R CMD INSTALL --configure-args='--with-openbabel-include=/usr/local/include/openbabel3/ --with-openbabel-lib=/usr/local/lib/openbabel/3.0.0/ ' ChemmineOB_1.25.1.tar.gz
there is openbabel folder inside lib though, it contains only 3.0.0 folder which includes various files. should i use /usr/local/lib/openbabel/3.0.0 instead?
moreover, the include folder is like below:
Looks like you've uncovered a mistake I made. The functions it's complaining about not existing really don't exist in the 3.0.0 version of openbabel. They do exist in the master (development) branch of OpenBabel though. So I'm pretty sure what happened is that during my last build, I forgot to checkout the correct branch of openbabel and left it on master instead.
I'll have to rebuild the whole package. I may get to it today, but if not I won't be able to fix it until next week.
Sorry about that. Thanks for being a beta tester for me! I think you're the first one to use this new version.
It doesn't matter. Anyway, thanks a lot for your effort to develop and maintain the package.
I've deployed a new version, you can find it here: https://github.com/girke-lab/ChemmineOB/releases/tag/1.25.2
You should be able to leave your openbabel installation as-is. It would actually be helpful to me know if it will work for you. Thanks.
I have tried the new package. when installing the package from .tar.gz in R, i still have the same fatal error: openbabel/obutil.h: No such file or directory; while installing it in bash using "R CMD INSTALL --configure-args='--with-openbabel-include=/usr/local/include/openbabel3/ --with-openbabel-lib=/usr/local/lib ' ChemmineOB_1.25.2.tar.gz", I got the following error:
That is likely caused by your version of R being 3.6. The next bioconductor release will be for R 4.0.0, which this was also compiled against. 4.0.0 is still a development release, you can download it here: http://cran.r-project.org/src/base-prerelease
How can I install this development version in Linux?
From: kevin notifications@github.com Sent: 2020年4月23日 17:44 To: girke-lab/ChemmineOB ChemmineOB@noreply.github.com Cc: Sukis123 sukissqz@gmail.com; Author author@noreply.github.com Subject: Re: [girke-lab/ChemmineOB] convertFormat error (#22)
That is likely caused by your version of R being 3.6. The next bioconductor release will be for R 4.0.0, which this was also compiled against. 4.0.0 is still a development release, you can download it here: http://cran.r-project.org/src/base-prerelease
— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/girke-lab/ChemmineOB/issues/22#issuecomment-618474113 , or unsubscribe https://github.com/notifications/unsubscribe-auth/ANFCSH2YWK2QOUJ3H7GCSY3ROBO2RANCNFSM4MHXZU5Q . https://github.com/notifications/beacon/ANFCSH7J54OONNSRRYKMF7TROBO2RA5CNFSM4MHXZU52YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOETOSVAI.gif
From the link in my last post, download R-devel.tar.gz and unpack it.
You can find build instructions here: https://cloud.r-project.org/bin/linux/debian/#installing-r-devel-or-a-release-branch-from-svn
I think its basically just .configure
, make
, make install
though.
Ok, I will try, many thanks.
From: kevin notifications@github.com Sent: 2020年4月23日 19:16 To: girke-lab/ChemmineOB ChemmineOB@noreply.github.com Cc: Sukis123 sukissqz@gmail.com; Author author@noreply.github.com Subject: Re: [girke-lab/ChemmineOB] convertFormat error (#22)
From the link in my last post, download R-devel.tar.gz and unpack it.
You can find build instructions here: https://cloud.r-project.org/bin/linux/debian/#installing-r-devel-or-a-release-branch-from-svn
I think its basically just .configure, make, make install though.
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Where you able to get ChemmineOB 1.25.2 working in the end?
Dear chemmineOB developer, I am trying to use convertFormat function to convert smiles format to InChI form, however, I got an error (see the attached picture). what is the problem? it seems that it doesn't support inchi.![image](https://user-images.githubusercontent.com/55191839/79230555-1063e400-7e65-11ea-9eda-74f132f2fa68.png)
many thanks in advance.