我有两个文件:
一个文件叫exemple_data.csv 里面包含3个id,每个id一行
ZINC04203483
ZINC26895155
ZINC03651026
一个文件叫exemple.sdf里面包含有十个分子,每个分子有id号和它空间结构数据,每个分子以四个"$$$$"作为结尾
ZINC04203483
7 6 0 0 0 0 0 0 0 0999 V20001.7848 -1.3593 -0.0709 C 0 0 0 0 0
1.2676 -3.5870 0.7267 C 0 0 0 0 0
1.0097 -2.1011 0.9436 C 0 0 0 0 0
1.6939 -0.0371 -0.0717 N 0 0 0 0 0
2.5202 -2.0619 -0.9208 N 0 0 0 0 0
2.4714 -3.9467 0.8577 O 0 0 0 0 0
0.2468 -4.2712 0.4339 O 0 0 0 0 0
1 4 1 0 0 0
2 6 1 0 0 0
3 1 1 0 0 0
3 2 1 0 0 0
1 5 2 0 0 0
2 7 2 0 0 0
M CHG 2 5 1 6 -1
M END
0.238019541
$$$$
ZINC02034713
7 6 0 0 0 0 0 0 0 0999 V20001.4359 -3.6052 0.4738 C 0 0 0 0 0
1.9307 -1.1052 0.7490 C 0 0 0 0 0
1.5337 -2.2272 -0.1964 C 0 0 0 0 0
1.5927 0.2012 0.1266 N 0 0 0 0 0
2.4694 -4.0171 1.0694 O 0 0 0 0 0
0.3107 -4.1689 0.3418 O 0 0 0 0 0
2.5239 -2.3360 -1.2177 O 0 0 0 0 0
1 5 1 0 0 0
2 3 1 0 0 0
2 4 1 0 0 0
3 1 1 0 0 0
3 7 1 0 0 0
1 6 2 0 0 0
M CHG 2 4 1 5 -1
M END
0.0787463188
$$$$
ZINC02034711
7 6 0 0 0 0 0 0 0 0999 V20001.6225 -3.6225 0.5829 C 0 0 0 0 0
1.0839 -1.1