Hi Samuele, Yes - it's possible - I've just checked.
Step 1 - Get the existing plugindefines.txt (in C:\ProgramData\OpenBabel2.3.1\data), copy it to your working directory (e.g. C:\Temp), and edit it Step 2 - Write the file containing my property, and save it to the same directory Step 3 - Run obabel in C:\Temp C:\Temp>obabel -L descriptors abonds Number of aromatic bonds ... HF_Try Compute Entalpy of formation using group additivity ... TPSA topological polar surface area Yours SMARTS strings needed some work. To prevent errors, I edited them as follows: [CH3](-[CX4]) 11 [CH2](-[CX4])(-[CX4]) 111 [CH](-[CX4])(-[CX4])(-[CX4]) 1111 [C](-[CX4])(-[CX4])(-[CX4])(-[CX4]) 11111 ...but I still don't think they are correct, as propane gives the following: C:\Temp> obabel -:CCC -otxt --append HF_Try 288 You may find the following useful for testing SMARTS strings, e.g. http://smartsview.zbh.uni-hamburg.de/. By the way, once you figure it all out, please consider contributing the result back to Open Babel. - Noel On 29 February 2012 01:31, Samuele Sommariva <samuele.sommar...@gmail.com> wrote: > I am trying to compute Entalpy of formation (of alkanes at this time) > using group additivity. > For the sake of argument, let's use normal-propane (CCC) > I am currently running Open Babel 2.3.1 under win 7 > >From what I have understood from the Open Babel documentation > (paragraph 6.11 calculate TPSA) it should be possible to add plugins > at runtime without recompile (and that is what I am trying to do) > > My steps: > 1 - Write the plugindefines.txt file > 2 - Write the file containing my property using the sintax "group I am > looking for" TAB "number" > 3 - Save both in the C:\Program Files (x86)\OpenBabel-2.3.1 folder > > At the end of this message you can find copy of both plugindefines.txt > and HF_Groups.txt > > What I expected was to get a new descriptor called HF_Try. When I look > for descriptors, there is nothing like HF_Try, as you can see from the > screenshot > > > C:\Users\Samu>obabel -L descriptors > abonds Number of aromatic bonds > atoms Number of atoms > bonds Number of bonds > cansmi Canonical SMILES > cansmiNS Canonical SMILES without isotopes or stereo > dbonds Number of double bonds > formula Chemical formula > HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) > HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) > HBD Number of Hydrogen Bond Donors (JoelLib) > InChI IUPAC InChI identifier > InChIKey InChIKey > L5 Lipinski Rule of Five > logP octanol/water partition coefficient > MR molar refractivity > MW Molecular Weight filter > nF Number of Fluorine Atoms > s SMARTS filter > sbonds Number of single bonds > smarts SMARTS filter > tbonds Number of triple bonds > title For comparing a molecule's title > TPSA topological polar surface area > > > Am I doing something wrong? Does my issue have anything to do with the > "obabel -L loaders" (about which I couldn't find any help)? > Thanks for the attention and the help > > Samuele > > > plugindefines.txt: > OBGroupContrib > HF_Try # name of descriptor > HF_Groups.txt # data file > Compute Entalpy of formation using group additivity\n # brief description > Numbers are taken from Bozzelli work! > > > HF_Groups.txt: > [CH3(-CX4)] 11 > [CH2(-CX4)(-CX4)] 111 > [CH(-CX4)(-CX4)(-CX4)] 1111 > [C(-CX4)(-CX4)(-CX4)(-CX4)] 11111 > > ------------------------------------------------------------------------------ > Virtualization & Cloud Management Using Capacity Planning > Cloud computing makes use of virtualization - but cloud computing > also focuses on allowing computing to be delivered as a service. > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
