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InChI
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InChI
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Data structure for MOL file header block (3 lines). More...
#include <mol_fmt.h>
Collaboration diagram for A_MOL_FMT_HEADER_BLOCK:Data Fields | |
| char | molname [MOL_FMT_MAXLINELEN+1] |
| char | line2 [MOL_FMT_MAXLINELEN+1] |
| char | user_initls [3] |
| char | prog_name [9] |
| char | month |
| char | day |
| char | year |
| char | hour |
| char | minute |
| char | dim_code [3] |
| short | scaling_factor1 |
| double | scaling_factor2 |
| double | energy |
| long | internal_regno |
| char | comment [81] |
Data structure for MOL file header block (3 lines).
| molname | Name of molecule (up to 80 characters) |
| line2 | Second line of the header (the whole line2, up to 80 chars) |
| user_initls | User initials (2 bytes; char) |
| prog_name | Program name (8 bytes; char) |
| month | Month (2 bytes; integral) |
| day | Day (2 bytes; integral) |
| year | Year (2 bytes; integral) |
| hour | Hour (2 bytes; integral) |
| minute | Minute (2 bytes; integral ) |
| dim_code | Dimensional code (2 bytes, dimensional code, char) |
| scaling_factor1 | Scaling factor 1 (2 bytes, I2) |
| scaling_factor2 | Scaling factor 2 (10 bytes, F10.5 ) |
| energy | Energy (10 bytes, F10.5 ) |
| internal_regno | Internal registration number (6 bytes, integral) |
| comment | Comment (Line #3, up to 80 characters) |
| char A_MOL_FMT_HEADER_BLOCK::comment[81] |
| char A_MOL_FMT_HEADER_BLOCK::day |
| char A_MOL_FMT_HEADER_BLOCK::dim_code[3] |
| double A_MOL_FMT_HEADER_BLOCK::energy |
| char A_MOL_FMT_HEADER_BLOCK::hour |
| long A_MOL_FMT_HEADER_BLOCK::internal_regno |
| char A_MOL_FMT_HEADER_BLOCK::line2[MOL_FMT_MAXLINELEN+1] |
| char A_MOL_FMT_HEADER_BLOCK::minute |
| char A_MOL_FMT_HEADER_BLOCK::molname[MOL_FMT_MAXLINELEN+1] |
| char A_MOL_FMT_HEADER_BLOCK::month |
| char A_MOL_FMT_HEADER_BLOCK::prog_name[9] |
| short A_MOL_FMT_HEADER_BLOCK::scaling_factor1 |
| double A_MOL_FMT_HEADER_BLOCK::scaling_factor2 |
| char A_MOL_FMT_HEADER_BLOCK::user_initls[3] |
| char A_MOL_FMT_HEADER_BLOCK::year |
1.9.8 