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300. UDRAW: Molecular Structure Input Program Using a CRT
Terminal
by W. E. Brugger and P. C. Jurs, Pennsylvania State University, University Park, Pennsylvania 16802 This subroutine uses the TEKTRONIX 4010 Graphics Terminal to input molecular structures for computer handling. This routine generates the connection table, three-dimensional coordinates and ring information for each atom. This routine can handle the atoms carbon, oxygen, nitrogen, sulfur, fluorine, chlorine, bromine, iodine, and phosphorus. Even though this particular routine requires a special piece of hardware (TEKTRONIX 4010), its logic should be general enough for easy adaptation to other equipment or even to batch mode usage. FORTRAN IV (MODCOMP II-mini) Lines of Code: 1298 Recommended Citation: W. E. Brugger and P. C. Jurs, QCPE 11, 300 (1976). |