Chemical Structure File (csf)¶
The csf is a file that defines the chemical identity in DL_F Notation for every atom identified in the system. Each time when D_ATA is run, a csf will be generated, called d_ata.csf.
Below shows a section of csf generated for a drug molecule called firocoxib, an anti-inflammatory drug for animals.
The csf file contains the full information about the chemical and topological states of molecular systems. However, at the moment, D_ATA does not use csf file apart from just showing the chemical information for every atom in the system.
Note
If the Program Mode option is set to 2, then only one csf file will be generated (d_ata.csf). If Program Mode is set to 1, then a number of csf files (d_ata_X.csf) will be generated, one for each input configuration file defined in the INPUT_FILE.