User c3397108ba
07-02-2011 11:56:41
Dear support,
Is it possible to convert abbreviated (superatom) groups to R-groups in batch using Structure checker or Standardizer, or any other ChemAxon tool?
An example:
Mrv0540 02071112212D
6 6 0 0 0 0 999 V2000
3.1325 -0.4191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 0.3828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 -0.8936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4680 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -0.6401 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
3 5 1 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 4 2 0 0 0 0
M STY 1 1 SUP
M SAL 1 1 6
M SBL 1 1 1
M SMT 1 R1
M END
convert to:
Mrv0540 02071113002D
6 6 0 0 0 0 999 V2000
3.1289 -0.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 0.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1978 0.3824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -0.8926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4628 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2501 -0.6398 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
3 5 1 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 4 2 0 0 0 0
M RGP 1 6 1
M END
Thanks a lot for your help!
Kind regards,
Anna