Re: [Open Babel] Open Babel in JavaScript

Thanks, Noel. It is really, really amazing! 2015-02-13 17:59 GMT+08:00 Noel O'Boyle : > Hi there, > > For anyone interested, I've found that it's possible with some > tweaking to compile a JavaScript version of Open Babel for use in web > pages. For more info, see this blog post: > > http://baoil

Re: [Open Babel] Y-help

That's easy. Step one: babel xxx.smi xxx.fpt -xh -xfFP2 [Step two: convert hex in xxx.fpt to an int (in python, we can use "int(each_byte,16)") Step three: int to binary] Or just hex to binary 2012/10/17 Chris Morley > On 17/10/2012 02:32, 蓝鱼在嘴里 wrote: > > Hi,all, > > I know openbabel can gen

[Open Babel] Segmentation fault for generating Fingerprint hex data(FP3)

Dear all, When I typed "babel test.smi test.fpt -xh -xfFP3" on command line, it said "Segmentation fault". test.smi: CC(C)(CO)[NH2+][C@]12C[C@@H]3C[C@H](C1)C[C@@H](C3)C2 04126500 The openbabel version is 2.3.1 and the OS is CentOS 5.5. But when I tried

[Open Babel] Can NOT download OASA library

Hello Everyone, I'd like to install the python bindings for openbabel 2.3.0, but I could not download the OASA library (http://bkchem.zirael.org/oasa_en.html) . It may caused by the firewall. Could anyone download a windows package of OASA library (for python 2.5 and Openbabel 2.3

Re: [Open Babel] Convert Molecule Structure to IUPAC

Dear Daniel， Thank you very much for your help. Anyway, people can do such work by themselves according to the IUPAC rules. I hope Openbabel can develop such a module, but I know it is very difficult. shen 2011/4/12 dan2097 > > qiancheng shen wrote: > &g

Re: [Open Babel] Convert Molecule Structure to IUPAC

. Marvin Sketch. You can insert such IUPAC Name while drawing a molecule, but not opensource. Thank you for all your help!! Shen 2011/4/5 Geoffrey Hutchison > > On Apr 4, 2011, at 4:31 AM, qiancheng shen wrote: > > > Thank you very much!! But all these tools are not suitable fo

Re: [Open Babel] Convert Molecule Structure to IUPAC

Thank you very much!! But all these tools are not suitable for me..Any other ideas? 2011/4/4 Noel O'Boyle > > http://blueobelisk.shapado.com/questions/how-to-convert-a-structure-into-a-name > > - Noel > > On 4 April 2011 08:53, qiancheng shen wrote: > >

[Open Babel] Convert Molecule Structure to IUPAC

Hello everyone, I wondered there exists any opensource toolkit to convert Molecule Structure (such as *.mol,*.smi) to IUPAC name? I tried OPSIN, but it seems only to be able to convert IUPAC name to structure. Thanks in advance. Shen --

Re: [Open Babel] SMARTS Match Problem

F,Cl,Br,I]C1=CC=CC=C1", it can not be converted to smiles. But "C1=CC=CC=C1" really means beneze, what should I do? Could you help me? shen 2011/3/15 Geoffrey Hutchison > > On Mar 13, 2011, at 3:57 AM, qiancheng shen wrote: > > &

[Open Babel] SMARTS Match Problem

Dear All, I used pybel for matching smiles, but something wrong happend. /**Scripts**/ smarts = pybel.Smarts([F,Cl,Br,I]C1=CC=CC=C1) matched_list = smarts.findall(sdf) /**End**/ Can't find any matched molecule. But

[Open Babel] Error while installing openbabel-python bindings on Linux (Cent OS 64)

/python2.7/site-packages:$PYTHONPATH" when finished. But when I want to import openbabel , there is an error says "ImportError:libopenbabel.so.4:cannot open shared object file : No such file or directory". Could

[Open Babel] openbabel 2.2.3 (windows) crashed while reading in large PDB formatted file

Dear All, Openbabel 2.2.3 GUI crashes without giving any info when I want to read in a large pdb file (file size more than 2M). When I want to read the pdb file by importing openbabel in Python: #Code- --- import openbabel as ob o