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
