![]() ![]() ![]() Subsequent columns are the descriptors for the molecules.Ĭheck the option "1D & 2D" if you wish to calculate 1D and 2D descriptors.Ĭheck the option "3D" if you wish to calculate 3D descriptors.Ĭheck the option "Fingerprints" if you wish to calculate fingerprints.Ĭheck the option "Remove salt" if you wish to remove salts like Na, Cl from the molecule before calculation of descriptors. The first column is the molecule's name, which is either obtained from the structural file or autogenerated (will be prefixed with AUTOGEN_ followed by the file name). Subsequent rows will contain the calculated descriptors for one molecule per row. The descriptors will be saved in comma separated value (CSV) file format. Select a file to save the calculated descriptors to. MDL mol, SMILES) are supported but the recommended file format is MDL mol. Select a single structural file or a directory containing the molecules' structural files. If you download the zipped file, unzip the files to any directory and launch the software using "java -jar PaDEL-Descriptor.jar" without the double quotes. Launch the software from here (recommended but requires Java Web Start) or download it from here. Java JRE version 6 and above is recommended. The descriptors and fingerprints are calculated using The Chemistry Development Kit with additional descriptors and fingerprints such as atom type electrotopological state descriptors, Crippen's logP and MR, extended topochemical atom (ETA) descriptors, McGowan volume, molecular linear free energy relation descriptors, ring counts, count of chemical substructures identified by Laggner, and binary fingerprints and count of chemical substructures identified by Klekota and Roth. ![]() The software currently calculates 1875 descriptors (1444 1D, 2D descriptors and 431 3D descriptors) and 12 types of fingerprints (total 16092 bits). ![]() A software to calculate molecular descriptors and fingerprints. ![]()
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