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来自「药物开发中的基于结构的从头设计代码」· 代码 · 共 32 行

#
# Forbidden substructure library used in LigBuilder   --- Arthur  Aug 29, 1999
#
# The 1st column: substructure ID
# The 2nd column: substructure file name
# The 3rd column: possibility of application
# The 4th column: description
#
#
#
1	forbid_001.mol2		1.00	di-F-methane
2	forbid_002.mol2		1.00	di-Cl-methane
3	forbid_003.mol2		1.00	di-Br-methane
4	forbid_004.mol2		1.00	di-I-methane
5	forbid_005.mol2		1.00	1-di-F-ethylene
6	forbid_006.mol2		1.00	1-di-Cl-ethylene
7	forbid_007.mol2		1.00	1-di-Br-ethylene
8	forbid_008.mol2		1.00	1-di-Br-ethylene
#
9	forbid_009.mol2		1.00	HN-C(=O)-OH
10	forbid_010.mol2		1.00	HO-C(=O)-OH
11	forbid_011.mol2		1.00	H-C(=O)-C(=O)-H
#
12	forbid_012.mol2		1.00	****
13	forbid_013.mol2		1.00	****
14	forbid_014.mol2		1.00	****
15	forbid_015.mol2		1.00	****
16	forbid_016.mol2		1.00	****
#
#