Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite/data/atomtyping/SYBYLTypes.dat @ 0:8ce0411aaeb3
Uploaded CADDSuite version 0.94
author | marcel |
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date | Sun, 26 Jun 2011 14:01:09 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite/data/atomtyping/SYBYLTypes.dat Sun Jun 26 14:01:09 2011 -0400 @@ -0,0 +1,66 @@ +C.3 6 4 * * * * +C.cat 6 3 * * * (N3,N3,N3) +C.ar 6 3 * * [AR1] * +C.2 6 3 * * * * +C.1 6 2 * * * * +C.1 6 1 * * * * +H 1 -1 * * * * +F 9 -1 * * * * +Cl 17 -1 * * * * +Br 35 -1 * * * * +I 53 -1 * * * * +P.3 15 -1 * * * * +N.4 7 4 * * * * +N.am 7 3 * * * (C3(XA1)) +N.pl3 7 3 * * * (O1,O1) +N.pl3 7 3 * * [AR1.AR2.AR3] * +N.3 7 3 * * * * +N.ar 7 2 * * [AR1] * +N.2 7 2 * * * * +N.1 7 1 * * * * +O.co2 8 1 * * * (C3(O1)) +O.co2 8 1 * * * (P(O1)) +O.2 8 1 * * * * +O.3 8 2 * * * * +S.2 16 1 * * * * +S.3 16 2 * * * * +S.o 16 3 * * * (O1[DB']) +S.o2 16 4 * * * (O1[DB'],O1[DB']) +s.3 16 -1 * * * * +Li 3 -1 * * * * +Be 4 -1 * * * * +B 5 -1 * * * * +Na 11 -1 * * * * +Mg 12 -1 * * * * +Al 13 -1 * * * * +Si 14 -1 * * * * +K 19 -1 * * * * +Ca 20 -1 * * * * +Sr 38 -1 * * * * +Ba 56 -1 * * * * +Sc 21 -1 * * * * +Ti 22 -1 * * * * +V 23 -1 * * * * +Cr 24 -1 * * * * +Mn 25 -1 * * * * +Fe 26 -1 * * * * +Co 27 -1 * * * * +Ni 28 -1 * * * * +Cu 29 -1 * * * * +Zn 30 -1 * * * * +Ga 31 -1 * * * * +Ge 32 -1 * * * * +As 33 -1 * * * * +Se 34 -1 * * * * +Ru 44 -1 * * * * +Rh 45 -1 * * * * +Pd 46 -1 * * * * +Ag 47 -1 * * * * +Cd 48 -1 * * * * +Pt 78 -1 * * * * +Au 79 -1 * * * * +Hg 80 -1 * * * * +Tl 81 -1 * * * * +Pb 82 -1 * * * * +lp 0 1 * * * * +ANY -1 -1 * * * * *