[BiO BB] Small molecule name
Subhash Agarwal
smagarwal at yahoo.com
Mon Aug 1 01:26:48 EDT 2005
Hi everybody
Is there a way that can be used for searching a mol2
file for which structure is present in the file.
For example a file below is present, I know want to
name of the structure in this file:
Thanks
Subhash Agarwal
@<TRIPOS>ATOM
1 O1 0.5363 1.3463 -0.0907 O.3
1 <1> 0.0000
2 C1 0.4843 -0.0055 -0.0781 C.ar
1 <1> 0.0000
3 C2 -0.7390 -0.6831 0.0511 C.ar
1 <1> 0.0000
4 C3 1.6513 -0.7775 -0.1995 C.ar
1 <1> 0.0000
5 C4 -2.0030 0.0440 0.1762 C.ar
1 <1> 0.0000
6 C5 -0.7531 -2.0954 0.0603 C.ar
1 <1> 0.0000
7 C6 2.9640 -0.1273 -0.3435 C.2
1 <1> 0.0000
8 C7 1.5494 -2.1758 -0.1812 C.ar
1 <1> 0.0000
9 C8 -3.1957 -0.7024 0.3021 C.ar
1 <1> 0.0000
10 N1 -2.0355 1.3765 0.1718 N.ar
1 <1> 0.0000
11 C9 -1.9818 -2.7798 0.1896 C.ar
1 <1> 0.0000
12 N2 0.3927 -2.7770 -0.0536 N.ar
1 <1> 0.0000
13 O2 3.0558 1.0817 -0.2598 O.co2
1 <1> 0.0000
14 O3 4.0642 -0.8726 -0.5684 O.co2
1 <1> 0.0000
15 C10 -4.4208 -0.0149 0.4235 C.ar
1 <1> 0.0000
16 C11 -3.1505 -2.1119 0.3048 C.ar
1 <1> 0.0000
17 C12 -3.1583 2.0446 0.2824 C.ar
1 <1> 0.0000
18 O4 -5.5886 -0.6864 0.5469 O.3
1 <1> 0.0000
19 C13 -4.3899 1.3872 0.4126 C.ar
1 <1> 0.0000
20 C14 -5.6370 2.1603 0.5362 C.2
1 <1> 0.0000
21 O5 -6.7085 1.5871 0.5492 O.co2
1 <1> 0.0000
22 O6 -5.5902 3.5036 0.6349 O.co2
1 <1> 0.0000
23 H1 -0.2691 1.8569 -0.0108 H
1 <1> 0.0000
24 H2 2.4303 -2.7609 -0.2729 H
1 <1> 0.0000
25 H3 -1.9871 -3.8413 0.1964 H
1 <1> 0.0000
26 H4 -4.0546 -2.6601 0.3994 H
1 <1> 0.0000
27 H5 -3.1344 3.1058 0.2732 H
1 <1> 0.0000
28 H6 -5.5920 -1.6434 0.5528 H
1 <1> 0.0000
29 **** 0.9611 1.6108 -0.9565 LP
1 <1> 0.0000
30 **** 1.1278 1.6195 0.6679 LP
1 <1> 0.0000
31 **** -1.1775 1.8821 0.0814 LP
1 <1> 0.0000
32 **** 0.3651 -3.7765 -0.0409 LP
1 <1> 0.0000
33 **** 3.9476 1.5234 -0.3578 LP
1 <1> 0.0000
34 **** 2.2395 1.6348 -0.0929 LP
1 <1> 0.0000
35 **** 4.9560 -0.4308 -0.6664 LP
1 <1> 0.0000
36 **** 3.9888 -1.8674 -0.6373 LP
1 <1> 0.0000
37 **** -6.1681 -0.4004 -0.2162 LP
1 <1> 0.0000
38 **** -6.0019 -0.3909 1.4082 LP
1 <1> 0.0000
39 **** -7.5554 2.1121 0.6331 LP
1 <1> 0.0000
40 **** -6.7433 0.5904 0.4760 LP
1 <1> 0.0000
41 **** -6.4372 4.0286 0.7188 LP
1 <1> 0.0000
42 **** -4.7085 3.9753 0.6242 LP
1 <1> 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 23 1
3 2 3 ar
4 2 4 ar
5 3 5 ar
6 3 6 ar
7 4 7 1
8 4 8 ar
9 5 9 ar
10 5 10 ar
11 6 11 ar
12 6 12 ar
13 7 13 ar
14 7 14 ar
15 8 12 ar
16 8 24 1
17 9 15 ar
18 9 16 ar
19 10 17 ar
20 11 16 ar
21 11 25 1
22 15 18 1
23 15 19 ar
24 16 26 1
25 17 19 ar
26 17 27 1
27 18 28 1
28 19 20 1
29 20 21 ar
30 20 22 ar
31 1 29 1
32 1 30 1
33 10 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 14 35 1
38 14 36 1
39 18 37 1
40 18 38 1
41 21 39 1
42 21 40 1
43 22 41 1
44 22 42 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1
@<TRIPOS>SET
LONE_PAIRS STATIC ATOMS <user> **** ""
14 29 30 31 32 33 34 35 36 37 38 39 40 41 42
DONOR_HYDROGENS STATIC ATOMS <user> ****
""
2 23 28
ATOM$BLUE STATIC ATOMS COLORGROUP SYSTEM
14 29 30 31 32 33 34 35 36 37 38 39 40 41 42
ATOM$RED STATIC ATOMS COLORGROUP SYSTEM
2 23 28
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