Re: [Open Babel] SMILES SMARTS

On Mon, Mar 19, 2012 at 2:58 AM, Fredrik Wallner fred...@wallner.nu wrote: No, Geoff is right. Taken from the Daylight manual at http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html All SMILES expressions are also valid SMARTS expressions, but the semantics changes because SMILES

Re: [Open Babel] problem with aromaticity

On Tue, Apr 17, 2012 at 7:56 AM, Noel O'Boyle baoille...@gmail.com wrote: Well, Geoff, if you're going to be working on this I've recently been subjecting ChEMBL to some canonicalisation tests, and can supply a good few more test cases. I'll wrap them up and email them to you off list tomorrow.

[Open Babel] libopenbabel.so versions

I'm (finally) moving to the latest version of OpenBabel. I discovered that after compiling, the .so version number is still libopenbabel.so.4 -- the same name as OpenBabel 2.2.x. By my understanding of .so libraries, this means OpenBabel 2.3.1 is 100% ABI compatible with code compiled against

Re: [Open Babel] libopenbabel.so versions

On Mon, Apr 23, 2012 at 3:20 PM, Michael Banck mba...@gmx.net wrote: I'm (finally) moving to the latest version of OpenBabel.  I discovered that after compiling, the .so version number is still libopenbabel.so.4 -- the same name as OpenBabel 2.2.x.  By my understanding of .so libraries, this

[Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

Here's another problem in 2.3.x that's not in 2.2.x. I realize these are bogus molecules, but it illustrates a serious problem. $ echo [Fe+2][Fe-2].[Fe+2].[Fe-2] | babel -i smi -o can [Fe-2][Fe+2].[Fe-2].[Fe+2] Everything looks good -- charges are maintained. Now go through the SDF

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

P E S logging that I had left behind previously. Best regards, Paolo On 05/17/2012 01:44 AM, Craig James wrote: Here's another problem in 2.3.x that's not in 2.2.x. I realize these are bogus molecules, but it illustrates a serious problem. $ echo [Fe+2][Fe-2].[Fe+2].[Fe-2] | babel -i

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

lose the charge. Thanks, Craig On Wed, May 16, 2012 at 4:44 PM, Craig James cja...@emolecules.com wrote: Here's another problem in 2.3.x that's not in 2.2.x. I realize these are bogus molecules, but it illustrates a serious problem. $ echo [Fe+2][Fe-2].[Fe+2].[Fe-2] | babel -i smi -o can

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

: atom 3: formal charge: 0, spin mult: 0 smilesformat: atom 4: formal charge: 0, spin mult: 0 I'll keep digging... but if anyone recalls making a change that's related to this, we could zero in faster. Thanks, Craig Chris On 17/05/2012 16:28, Craig James wrote: Hi Paolo, Thanks very much

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

and applied your patch, and the problem is fixed. Thanks very much! Craig p. On 05/17/2012 06:38 PM, Craig James wrote: On Thu, May 17, 2012 at 9:04 AM, Chris Morley c.mor...@gaseq.co.ukwrote: Craig's failing example works fine for me under Windows with both 2.3.1 and the development

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

area of familiarity with the OB code. Paolo's patch is a workaround, but this is a pretty serious bug in the OBAtom::operator=. Craig On Thu, May 17, 2012 at 9:38 AM, Craig James cja...@emolecules.com wrote: On Thu, May 17, 2012 at 9:04 AM, Chris Morley c.mor...@gaseq.co.ukwrote: Craig's

Re: [Open Babel] Atom charge lost in 2.3.x SDF-to-SMILES conversion

picture of the way OB works, I'm just telling you about my experience, so maybe someone can find a better patch than mine (which works, though :-) Cheers, p. On 05/17/2012 08:00 PM, Craig James wrote: I have narrowed down the lost charge problem to atomtyper.cpp. OBMol::operator= calls OBAtom

Re: [Open Babel] REAL FIX: Atom charge lost in 2.3.x SDF-to-SMILES conversion

Hi Paolo, I think you (and the original author) have mixed up the size of the structures with the length of the string. There's no need to do a sizeof() or to define a constant OB_ATOM_TYPE_LENGTH. Here's what I think is needed ... it's actually simpler than the original. Just use strcpy()

Re: [Open Babel] REAL FIX: Atom charge lost in 2.3.x SDF-to-SMILES conversion

AM, Craig James wrote: Hi Paolo, I think you (and the original author) have mixed up the size of the structures with the length of the string. There's no need to do a sizeof() or to define a constant OB_ATOM_TYPE_LENGTH. Here's what I think is needed ... it's actually simpler than

Re: [Open Babel] Open Babel on Google Plus

On Sat, May 19, 2012 at 12:00 PM, Noel O'Boyle baoille...@gmail.com wrote: Hi there, Open Babel now has a page on Google Plus thanks to Björn Grüning. It's at the easily-remembered URL of https://plus.google.com/u/0/b/103351679221702862791/ Bits of news related to Open Babel will be posted

Re: [Open Babel] Open Babel on Google Plus

to date with these, as well as posts by others (e.g. Chris Swain, Jan Jensen's students), recent papers and so forth. - Noel On 20 May 2012 00:32, Craig James cja...@emolecules.com wrote: On Sat, May 19, 2012 at 12:00 PM, Noel O'Boyle baoille...@gmail.comwrote: Hi there, Open Babel now

Re: [Open Babel] help

On Thu, Jul 5, 2012 at 3:06 AM, 蓝鱼在嘴里 807409...@qq.com wrote: Hello， I want to understand the fingerprint type of FP2 in Openbabel,where can I find the information?For example,0616670,I know which fragment it represents,but for 0 6 5 6 5 6 1 6 936,I do not know.So where can I find the

Re: [Open Babel] about usage of openBabel

Ozgun, On Thu, Jul 19, 2012 at 8:18 PM, ozgun bursali ozgunburs...@gmail.comwrote: I am a computer engineering student from Turkey and I am doing my internship right now in Arizona State University. As a part of my work I need to convert mol files to inchi files. I searched in google and read

Re: [Open Babel] Openbabel in Python in concurrent processes

On Fri, Jul 20, 2012 at 2:16 AM, Maciek Wójcikowski mac...@wojcikowski.plwrote: Hi, I'm doing some scripting in Python to minimize ligands and want to run them concurrently on SMP server (many processes, one core per proc.). The problem that I hit is that when I run one instance, process take

Re: [Open Babel] Openbabel in Python in concurrent processes

computing. I must say that I'm pretty disappointed with those results, although it's quite obvious... Out of curiosity I'm going to rerun the tests on KVM and probably on OpenVZ to see how it goes there. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2012/7/20 Craig

Re: [Open Babel] Adding hydrogens in right order

On Tue, Jul 31, 2012 at 6:12 AM, Чугунов Антон batc...@yandex.ru wrote: Dear open babel users, I'm adding hydrogens in python script using pep.OBMol.AddHydrogens(False, True, 7) function (where pep is pybel molecule). But after saving this to PDB file I've got a problem: all hydrogens are

Re: [Open Babel] Adding Hydrogens not working

crystallographic units (I'm not familiar with the CIF format), there's not much you can do. Craig Best wishes, Scott On 8 September 2012 19:49, Craig James cja...@emolecules.com wrote: On Sat, Sep 8, 2012 at 10:01 AM, scott_m js...@cam.ac.uk wrote: I have a problem with the following

Re: [Open Babel] Intro to using Open Babel

Very nice ... thanks for doing this. Things like this should be available in the OB documentation as a resource for those starting new projects or trying to make a presentation to their management. Craig On Tue, Dec 4, 2012 at 3:31 AM, Noel O'Boyle baoille...@gmail.com wrote: Hi all, Here

Re: [Open Babel] substructure search problem

On Fri, Jan 4, 2013 at 4:25 AM, shanghq...@hotmail.com shanghq...@hotmail.com wrote: ** Dear All, I am using Openbabel to search substructure in my database. I found that when I converted the following two Kekule SMILES (1,2) generated by Chemdraw to aromatic form with Openbabel, I got the

Re: [Open Babel] 5-membered ring SMARTS matching problem

On Fri, Mar 22, 2013 at 1:25 AM, Noel O'Boyle baoille...@gmail.com wrote: One thing you could try is rather than use SMARTS to write some code to check for membership of the LSSR. I've never really looked into this, but it may be what you are looking for. Another possibility: it looks

Re: [Open Babel] Stripping stereochemistry in Perl

On Sat, May 11, 2013 at 5:24 PM, Jeff Janes jeff.ja...@gmail.com wrote: I am using perl with Chemistry::OpenBabel for canonicalizing some smiles strings, using this construct: $obConversion-SetInAndOutFormats(smi, can) Is there something I can change the can to so that it will strip out

Re: [Open Babel] Open Babel in the browser

Regarding using JSON as a new file format... This discussion has focussed on the syntax of JSON, but completely overlooks the real problem with ALL chemical file formats: how do you handle all of the cases where a simple connection-table (ball and stick) doesn't capture reality? Things like

Re: [Open Babel] Open Babel in the browser

On Thu, Jun 6, 2013 at 2:11 PM, Patrick Fuller patrickful...@gmail.comwrote: Tim, I think Dimitri's point is that all the references are implicitly defined by list indices, rather than explicit keys. For example, something like { atoms: { C1: { element: C, location: [

Re: [Open Babel] Open Babel in the browser

On Fri, Jun 7, 2013 at 10:25 AM, Patrick Fuller patrickful...@gmail.comwrote: A SMILES contains exactly the same information as the atom/bond lists in a much more compact form. If you want to avoid the aromaticity problem, just use Kekule form, which makes it virtually identical to any other

Re: [Open Babel] obgrep doesn't work on .sdf

On Tue, Jun 11, 2013 at 2:34 AM, Pascal Muller pascal.jm.mul...@gmail.comwrote: Dear all, Usually, I use obgrep (Open Babel 2.3.2) with smiles files, but today I tried with an sdf - and it doesn't work. There is no match, and no error message (e.g. obgrep 'C' methane.sdf gives no output,

Re: [Open Babel] Licensing Openbabel

Peter, On Tue, Jul 23, 2013 at 8:03 AM, Peter Schmidtke peter_schmid...@gmx.dewrote: Hi Geoff, Pipeline Pilot could do indeed independent calls to openbabel binaries. We would not use the C++ API and link to libopenbabel, but rather fork a shell that calls opebabel via this shell with the

Re: [Open Babel] obgrep - aromaticity / kekule + molecule name bug

On Thu, Aug 8, 2013 at 12:38 AM, Pascal Muller pascal.jm.mul...@gmail.comwrote: Hi all, With file.smi being C1=CC=CC=C1 single-double c1c1 aro c1c1N obgrep C1=CC=CC=C1 file.smi gives no output. But in my opinion, all 3 molecules should be matched. No, the query string is a

Re: [Open Babel] generate obMol from smiles

Rafel, Valgrind often reports uninitialized-variable errors and off-by-one array index errors in system libraries. In the valgrind output you provided, the error is in libz, the gzip-compression system library. This has nothing to do with OpenBabel, and is probably a harmless warning. Craig

Re: [Open Babel] Convert a DImer pdb to Mol2

You need to provide a detailed, exact description of the steps you are using, exactly what goes wrong, and include the files you are using. Are you using other programs besides OpenBabel? Is the problem with OpenBabel or the other programs? The more information you can give, the better your

Re: [Open Babel] M-block problem

There are only 30 atoms in this molecule, but the M CHG line is referencing atom 31. Craig On Fri, Oct 4, 2013 at 1:53 PM, Mezei, Mihaly mihaly.me...@mssm.edu wrote: To follow up on my query a while ago (thanks, Craig James for a quick answer): When issued the command ]$ babel -isdf

Re: [Open Babel] molecule too large

On Fri, Oct 4, 2013 at 2:35 PM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: So is SMILES output supposed to handle 1000 atoms and the fact that it doesn't is a bug? The SMILES parser has an explicit 1000-atom limit. It's unfortunate. Craig

Re: [Open Babel] molecule too large

On Tue, Oct 8, 2013 at 10:27 AM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 10/08/2013 11:35 AM, Geoffrey Hutchison wrote: I'm willing to hear suggestions as far as SMILES and InChI limits, but I don't even know if a 1000-atom SMILES would be particularly useful. That, plus the

Re: [Open Babel] open-source chemical reactions?

We have looked a number of times over the years at various sources of reaction data that we might make available as part of eMolecules. We've never found anything useful. The entire patent system is wide open, but extracting meaningful reactions from it is almost impossible due to the deliberate

Re: [Open Babel] cmake errors regarding perl bindings

On Mon, Nov 4, 2013 at 12:30 AM, Anil Kumar yakuzi1...@yahoo.com wrote: Sorry to re-post -- is there a work around for this? I found a patch for this but, when I cut/paste that patch into cmakelist.txt, it did not make any difference. The link to the patch I refer to is here

Re: [Open Babel] cmake errors regarding perl bindings

On Tue, Nov 5, 2013 at 7:26 AM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 2013-11-05 08:34, Craig James wrote: I don't know if it's something specific to OpenBabel, or a more general problem with C/C++. I have to believe it's OpenBabel, because I know lots of projects use libraries

[Open Babel] Fwd: stereo config

As a rule, you should always include all input files you use. Otherwise we can't say much about the output you provided. On Mon, Nov 18, 2013 at 4:09 PM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 11/16/2013 11:40 AM, Dimitri Maziuk wrote: I guess now I'll have to come up with a different

Re: [Open Babel] Openbabel system library compiled for Centos

On Tue, Nov 19, 2013 at 7:17 AM, H Rajesh h_raj...@jubilantbiosys.comwrote: Dear All, Currently we are developing a Java application in Cent OS, and facing difficulty to integrate Openbabel API: *.* *Error received while compiling the Sample Test code* Exception in thread main

Re: [Open Babel] Fwd: stereo config

On Wed, Nov 20, 2013 at 11:12 AM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 11/18/2013 06:56 PM, Craig James wrote: For L-Alanine: PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 OB: InChI=1S

[Open Babel] Fwd: Openbabel system library compiled for Centos

On Thu, Nov 21, 2013 at 6:26 AM, Rajesh h_raj...@jubilantbiosys.com wrote: Thanks James and Dimitri for your quick reply. Upon installation, I have compiled and executed OBTest.java to validate java binding. Unfortunately, it said Benzene has 0 atoms even after preloading libopenbabel.so

Re: [Open Babel] Issue when using Java API in Netbeans

On Thu, Nov 21, 2013 at 6:09 AM, beginner_ beginn...@hotmail.de wrote: After each run of a script/application the project needs to be cleaned an recompiled. If I do not recompile I get following error: /Error: Could not find or load main class Files.OpenBabel-2.3.2 Java Result: 1/ The same

Re: [Open Babel] smiles output includes input filename

On Wed, Nov 27, 2013 at 1:13 PM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote: On 11/27/2013 02:47 PM, Igor Filippov wrote: It is documented in the Daylight specs (the main authority on SMILES): http://www.daylight.com/dayhtml/doc/convert/ - When converting to SMILES, isomeric SMILES,

Re: [Open Babel] (no subject)

On Mon, Dec 2, 2013 at 5:41 AM, Otto Kohulák pra...@gmail.com wrote: babel -i pwscf pw.out -o xyz out.xyz the result is always: 0 molecules converted 2 audit log messages Can you convert from or to other formats? For example, can you do this? echo CCO | obabel -i smi -o sdf By the

Re: [Open Babel] stereo config question

. No it doesn't, sorry. I have a message from Craig James here: http://forums.openbabel.org/stereo-config-td4656861.html that says it's based on local connectivity around a single atom or bond. Please define atomic numbers in terms of local connectivity around a single atom or bond. Try

Re: [Open Babel] stereo config question

On Tue, Dec 3, 2013 at 1:11 PM, Yoel yoe...@gmail.com wrote: Craig, Thanks a lot for this. I do not know the smile notation in details however as a chemist I’m pretty sure I understand chirality. If I understood your article I see that explains how chirality is represented in smile

Re: [Open Babel] stereo config question

On Wed, Dec 4, 2013 at 5:27 AM, Yoel yoe...@gmail.com wrote: Thanks Noel, Sure I agree and thanks for answering the original question. For Dimitri and I that are looking for assigning R and S your original answer was also the correct one since this winding property bears no relation to R/S

Re: [Open Babel] SDF to PDB

Hi Daniel, Can you be more specific than just won't work? Like, it won't install? It won't run? It runs but doesn't give the right answer? It runs but gives an error message? If you can tell us exactly what you're doing, what happened, and what you expected to happen (and attach relevant

Re: [Open Babel] SDF to PDB

On Tue, Mar 18, 2014 at 9:19 AM, Daniel Rodriguez Elvira d_r_elv...@hotmail.com wrote: Craig, You are right, I should be more specific, sorry. I installed the apt just fine, but when I type babel example.sdf example.pdb the following message appears: Cannot open CID_969516.sdf 0

Re: [Open Babel] Bond order in canonical SMILES

It would be nice if I had the ability to write (canonical) SMILES strings without any bond order information, as a round trip to another format (say, .xyz with gen3D) may cause this information to be lost and I end up with different strings for the same molecule. For example,

Re: [Open Babel] Building with Perl

Jeff, On Mon, May 26, 2014 at 5:34 PM, Jeff Janes jeff.ja...@gmail.com wrote: I've succeeded in building Chemistry::OpenBabel, but only with great difficulty and a lot of random flailing around. I decided to go back and take it step by step to figure out what is going on. Even after

Re: [Open Babel] chirality and SMARTS pattern matching

On Tue, Jul 8, 2014 at 2:05 PM, Stefano Forli fo...@scripps.edu wrote: Hi all, I'm having an issue with SMARTS pattern matching and chirality. I'm trying to recognize one specific chiral configuration, but I get unexpected answers, see the following example: --

Re: [Open Babel] MACCS key 44

On Tue, Oct 21, 2014 at 6:12 AM, John May john.wilkinson...@gmail.com wrote: That's all I know about that key definition. Likewise - I’ve seen in a few places but not aware if it’s truly correct. Extending OB SMARTS to handle component level grouping shouldn’t be too much work. The parser

[Open Babel] OBMol::GetGIVector versus OBGraphSymPrivate::GetGIVector

I found an odd thing with c1c1[N+](=O)[O-]. When I call OBMol::GetGIVector(), it says that the two oxygen atoms have the same symmetry classes. But OBGraphSym says they're in different symmetry classes. Why are there two of these? They both seem to do the same thing, but slightly differently.

Re: [Open Babel] Notation for fusion in SMARTS and identify the sequence of substructure in target molecule

The problem you have is actually quite difficult to solve in general. The example you gave illustrates why: it is obvious to a chemist's eye how the molecule was built, but the knowledge that the chemist has is very difficult to capture in a C++ program. Here is a suggestion for an algorithm.

Re: [Open Babel] Multiple files conversion

You can also break it down like this (assuming the files have numeric names): for d in 0 1 2 3 4 5 6 7 8 9; do for f in $d*; do ... done done Craig On Sat, Jun 27, 2015 at 11:16 AM, Matthew Baumgartner mp...@pitt.edu wrote: Actually it does work, I tested it (on ubuntu 14.04).

Re: [Open Babel] [Avogadro-Discuss] Question about CAS numbers

Caitlin Steiner wrote: I was wondering if there was a way to load a mass amount of CAS numbers to generate chemical structures? You can upload moderately large lists by clicking on the Upload a File button on www.emolecules.com. The list is limited to 10,000 CAS numbers. You may also be able

Re: [Open Babel] Erroneous molecule from MDL file

On Wed, Jun 15, 2016 at 3:22 PM, cgram wrote: > Hi, > > I have this MDL file (I removed the header): > > *12 11* 0 0 0 0 0 0 0 0999 V2000 > With 12 atoms and 11 bonds, this structure can't be right if it has a ring in it. It would have to have 12 bonds. Craig

Re: [Open Babel] Open Babel question about convertion object

On Fri, Feb 12, 2016 at 6:49 AM, Dziamski, Olgierd < olgierd.dziam...@psychogenics.com> wrote: > Hi Forum members, > > I am the software developer at Psychogenics Inc. We are using Open Babel > for our drug discovery research and C# library to call the Open Babel API. > In order to convert smiles

Re: [Open Babel] OpenBabel+OpenACC/OpenMp

This is a very general question that might best be asked on a C++ forum or a forum devoted to GPU programming. My understanding is that you can't just compile regular C++ code for a GPU. It has to be written very specifically for the GPU with an understanding of how the GPU works. Craig On Tue,

Re: [Open Babel] OpenSMARTS specification (?)

It would be nice to have the OpenSMILES and OpenSMARTS pages link to each other. Or even put them on one web site. Craig On Fri, Jun 30, 2017 at 2:12 AM, Noel O'Boyle wrote: > That was at opensmarts.org. We (the broader Blue Obelisk community) > should probably move it to

Re: [Open Babel] extract a single compound from a multimolecular sdf

This is really easy to do with a scripting language like Perl. Attached is a tar with two files: - SDF.pm, a general-purpose SDF parser (it can read files, standard input, or from an array) - sdf_filter.pl, which does exactly what you're looking for. Extract the two files to a directory

Re: [Open Babel] Aromaticity

Here's a detail about Daylight's aromaticity detection that you might not be able to deduce by looking at results. (This is not a trade secret; Dave described this in public at several MUG meetings.) 1. Read the SMILES, SDF, or other format into an object. 2. Deduce the orbital configuration of

Re: [Open Babel] Openbabel 2.4.1 reading MOL file with radicals failed

The problem is that there is no "correct" answer to your question. The specifications for the MOL format doesn't include a clear definition of the assumed valence of each atomic element. So when you specify 5 hydrogens in the file instead of six, but no "M RAD" line, does it mean it's a radical?

Re: [Open Babel] Math multiplication symbol in SMARTs

See: http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html Look at the first section, "4.1 SMARTS Atomic Primitives" section. Both "x" and "X" are valid, but not with spaces. Craig On Tue, Nov 20, 2018 at 9:21 AM Leif Peterson < outlook_ea1c3adb71ba7...@outlook.com> wrote: > I am

Re: [Open Babel] SDF file - meta data ignored on conversion

See attached Perl program. If you can run a Perl program, it does exactly what you need, and a few more things too. Craig On Thu, Jan 31, 2019 at 12:03 PM gehtalles wrote: > I got a massive SDF file with some 300k structures I need to split into > smaller files > > I tried > > babel infile.sdf

Re: [Open Babel] Openbabel issue

You'll get meaningful help if you can include the exact command that you are using, and include a test file that causes the problem. With the information you've provided, there isn't enough information for anyone to help you. Craig On Sun, Apr 14, 2019 at 5:26 PM Aljawharah A. Alqathama <

Re: [Open Babel] Similarity search

On Fri, Dec 27, 2019 at 7:48 AM suyash pant wrote: > Hello sir/mam > I hope You are doing well > I am writing this mail, as I am facing certain problem with doing the > similarity search using "Openbable" > I have a zinc dataset for lead like and drug like molecules. Unfortunately > I am not

Re: [Open Babel] Similarity search

nds is important, you might want to start with eMolecules' free downloads database: https://downloads.emolecules.com Best, Craig > On Sun, 29 Dec, 2019, 11:59 Craig James, wrote: > >> >> >> On Fri, Dec 27, 2019 at 7:48 AM suyash pant >> wrote: >> >>>

Re: [Open Babel] How to disable output stream in openbabel library?

; > Thanks! > > > > Jiyao > > > > *From:* Craig James > *Sent:* Saturday, August 29, 2020 1:01 PM > *To:* Wang, Jiyao (NIH/NLM/NCBI) [E] > *Cc:* openbabel-discuss@lists.sourceforge.net > *Subject:* Re: [Open Babel] How to disable output st

Re: [Open Babel] How to disable output stream in openbabel library?

Try: obErrorLog.StopLogging(); And/or you may need to use SetOutputLevel() . Craig On Sat, Aug 29, 2020 at 9:23 AM Wang, Jiyao (NIH/NLM/NCBI) [E] via OpenBabel-discuss wrote: > Hi,