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Structure representation: molecule handling and file formats
 Moderators: ebiro, zszabo, jkendi, pszakacs, msteiner
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This topic is locked: you cannot edit posts or make replies. Sticky: Old topics in structure representation
0 avolford 15107 Fri Oct 14, 2011 1:59 pm
avolford View latest post
No new posts Generic compound explicit in mol file or not
15 smoretti 27899 Fri Dec 02, 2016 1:24 pm
smoretti View latest post
No new posts Returning the title and connection table of a molecule.
1 brownticket 14115 Wed Nov 23, 2016 2:29 pm
jkendi View latest post
No new posts Chemaxon sanity issues with using MolImporter
10 jeawallace 16742 Fri Nov 18, 2016 10:50 am
jeawallace@gmail.com View latest post
No new posts Unsupported atoms in ChemAxon
2 smoretti 11917 Fri Oct 21, 2016 12:31 pm
smoretti View latest post
No new posts How to fragment CXSMILES with valid extended features?
1 mieczyslaw.torchala 12477 Tue Sep 13, 2016 9:22 am
jkendi View latest post
No new posts coordinates change for MOL V3000 MolImporter/MolExporter
3 mieczyslaw.torchala 12522 Mon Sep 12, 2016 4:06 pm
iori View latest post
No new posts How to cast Molecule object to MoleculeGraph?
2 contact 14107 Fri Aug 26, 2016 3:15 am
AdaBrown View latest post
No new posts RDF to RXN convertion
8 pavel_polishchuk 17219 Fri Jun 17, 2016 11:15 am
nuno_oz View latest post
No new posts Convert SMILES reaction to xyz with correct atom order
1 cgrambow 14183 Mon Jun 06, 2016 1:00 pm
jkendi View latest post
No new posts NullPointerException on simple reaction transformations
4 vijay120 15214 Wed May 25, 2016 2:24 pm
jkendi View latest post
No new posts InCHI and InCHiKey mobile hydrogens
2 tkind 12921 Tue May 24, 2016 11:35 pm
TobiasKind View latest post
No new posts Molconvert and generating cas number
1 jonrlee 12863 Fri Apr 22, 2016 9:30 am
jkendi View latest post
No new posts MolImporter: Problems Creating Molecule From InChi String
3 michael_creech 14764 Mon Apr 04, 2016 8:27 am
jkendi View latest post
No new posts convert smile format molecules into individual .pdb files
20 saharinku 36320 Fri Feb 19, 2016 10:37 am
jkendi View latest post
No new posts Problematic mol file parsing
4 smoretti 15592 Wed Feb 10, 2016 10:02 am
smoretti View latest post
No new posts problem generating URI for PNG
2 robert.grossman 13464 Thu Jan 21, 2016 3:14 pm
bobgr View latest post
No new posts MolFormatException: Parallel bonds: null
3 robert.grossman 13174 Thu Jan 21, 2016 8:53 am
zszabo View latest post
No new posts molconvert smiles file to image, file not found
2 ctsun1998 15483 Mon Jan 18, 2016 2:31 am
ctsun View latest post
No new posts PeriodicSystem
21 r.vandeursen 26743 Tue Dec 22, 2015 9:34 am
r.vandeursen View latest post
No new posts What jar file is chemaxon.util.MolHandler in?
1 sfederowicz 14035 Mon Dec 21, 2015 9:40 am
jkendi View latest post
No new posts InChi and InChiKey by Ajax/JSP
6 syudik12 16523 Tue Dec 08, 2015 4:10 pm
zszabo View latest post
No new posts How to find all the components of a molecule
4 brownticket 14570 Mon Nov 09, 2015 11:03 pm
MrYan View latest post
No new posts Identify ends of asymmetric bonds by Java API
2 andrew126 13778 Mon Nov 09, 2015 8:39 am
awrk View latest post
No new posts How to compile java snippet
3 pavel_polishchuk 15032 Mon Sep 28, 2015 8:58 am
dkiss View latest post
No new posts SD file generated in v3000 format
1 ashish.d 13776 Wed Sep 16, 2015 8:59 am
zszabo View latest post
No new posts Timing out an export to InChI calculation
2 rlmartin 13955 Fri Jul 24, 2015 11:46 pm
rlmartin View latest post
No new posts Determine R or S using getChirality method
5 lid17 15290 Thu Jul 23, 2015 4:26 pm
dkiss View latest post
No new posts Convert mol V3000 to smiles
1 stephen.d.pickett 13356 Thu Jul 16, 2015 8:05 am
jkendi View latest post
No new posts Flip molecule vertically using JChem API
2 lid17 13851 Sun Jul 05, 2015 3:17 pm
dlee View latest post
No new posts MolConvert script/AppleScript for manipulating ~1000 files
2 karchevskaya 14837 Sat Jun 20, 2015 9:23 am
Anna-Lisa View latest post
No new posts How to find a Component's parent sgroup that is a Mixture
4 tomt 15835 Wed Jun 17, 2015 5:10 pm
tomt View latest post
No new posts SMILES for classifying compounds in a metabolic network
7 juanpedrosugg 21967 Sat Jun 13, 2015 9:36 am
bobgr View latest post
No new posts Mechanism arrows
34 gemma.whitford 113582 Mon Jun 08, 2015 1:12 am
bobgr View latest post
No new posts Molconvert, write additional informations from sdf to SMILE
2 hrbrt.sch 16771 Tue Apr 28, 2015 12:25 pm
HerbertSchulz View latest post
No new posts Convert sdf file to SMILES (at a certain pH)
2 boeziob 15562 Wed Apr 15, 2015 1:21 pm
boezio View latest post
No new posts Aromatic nitrogen and explicit hydrogen atoms
1 abdullahzaid666 13216 Wed Apr 15, 2015 12:35 pm
dkiss View latest post
No new posts Molconvert, write additional informations to an sdf
2 hrbrt.sch 15008 Mon Mar 30, 2015 1:31 pm
HerbertSchulz View latest post
No new posts CIF file support
4 mpustelnik 18796 Fri Mar 13, 2015 12:09 pm
zszabo View latest post
No new posts Reference numbers to S-groups does not match number of S-gro
7 robert.grossman 17666 Wed Mar 11, 2015 2:28 pm
ifajth View latest post
No new posts Handling of abnormal charges
1 johnmay 13520 Tue Mar 10, 2015 9:51 am
zszabo View latest post
No new posts Locate framents by id in a fragmented molecule
2 lid17 13825 Mon Mar 09, 2015 2:02 pm
zszabo View latest post
No new posts RenderingStyle
1 robert.grossman 14440 Tue Feb 24, 2015 10:52 am
pcseh View latest post
No new posts memory leak in MolExporter for svgs
2 bglass 14478 Mon Feb 16, 2015 4:44 pm
bzaicsek View latest post
No new posts unneeded stereochemical descriptor
3 robert.grossman 14895 Thu Feb 12, 2015 6:10 pm
pcseh View latest post
No new posts How tautomers are defined by JChem
4 alenaaa 15470 Wed Jan 28, 2015 3:34 pm
alena View latest post
No new posts Failed to import text file with CAS number into Chemaxon
0 huiwen.ng 14191 Wed Jan 21, 2015 5:48 pm
huiwen.ng View latest post
No new posts Force field conversion errors
3 tkind 15348 Mon Jan 12, 2015 9:08 pm
TobiasKind View latest post
No new posts Trouble with BondAngleChecker
5 andrew126 15877 Tue Dec 23, 2014 6:19 pm
awrk View latest post
No new posts MRectangle point confusion
1 robert.grossman 14513 Thu Dec 04, 2014 4:59 pm
pcseh View latest post
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