Exporting Data

Exporting Data

Export data in a .csv file format with the -e flag

For example: makePol -n 10 -m Styrene -c XMHP -p -e experiment_name.csv -v

Save 3D structure of molecule

For each calculation, use the -s flag to save 3D structures as .mol, .pdb, or .xyz files. Use the -s flag followed by the file name using the format experiment_name.mol, experiment_name.pdb or experiment_name.xyz. These files will be saved in the working directory (C:\Users\user_ID). Consider copying these files to a another experiment folder. To open and view these files, install Avogadro (https://two.avogadro.cc/index.html).

For example: makePol -n 10 -m Ethylene -c MHP Rg -p -e experiment_name.csv -s experiment_name.mol -v

In version 0.1.3.4 and earlier, structures were automatically saved as .sdf files in the working directory as temporary files. In version 0.1.4.0, each makePol string involves adding the -s flag and specifying the desired format.

Save .png Picture of the Molecules

Use the -d flag followed by name.png