diff options
author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
---|---|---|
committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /support/ochem/utils.inc |
Initial commit
Diffstat (limited to 'support/ochem/utils.inc')
-rw-r--r-- | support/ochem/utils.inc | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/support/ochem/utils.inc b/support/ochem/utils.inc new file mode 100644 index 0000000000..ea9191a2d0 --- /dev/null +++ b/support/ochem/utils.inc @@ -0,0 +1,44 @@ +changecom(`//') +%// M4 preprocessor include file for widely-used groups +%// 17-JAN-2000 IK change opening comment marker + +define(`Me_', `atom("C",C,R) atom("H$_3$",L) ') +define(`eM_', `atom("C",C,L) atom("H$_3$",R) ') +define(`CH2_', `atom("CH$_2$",C,L,R) ') +define(`Et_', `atom("C",C,R) atom("H$_2$CH$_3$",L) ') +define(`tE_', `atom("C",C,L) atom("H$_3$CH$_2$",R) ') +define(`iPr_', `branch{bond($1,,0) bond(l) branch{bond(l+); bond(l--);};} ') + +define(`Ph_', `ring(,0,H0=2=4=,,,ifelse($1,`', `r', `$1'))') + +define(`OH_', `atom("O",C,R) atom("H",L) ') +define(`HO_', `atom("O",C,L) atom("H",R) ') +define(`OMe_', `atom("O",C,R) atom("CH$_3$",L) ') +define(`MeO_', `atom("O",C,L) atom("H$_3$C",R) ') +define(`OEt_', `atom("O",C,R) atom("CH$_2$CH$_3$",L) ') +define(`EtO_', `atom("O",C,L) atom("H$_3$CH$_2$C",R) ') +define(`CH2OH_', `atom("C",C,R) atom("H$_2$OH",L) ') +define(`HOCH2_', `atom("H$_2$",C,L) atom("HOC",R) ') +define(`NH2_', `atom("N",C,R) atom("H$_2$",L) ') +define(`H2N_', `atom("N",C,L) atom("H$_2$",R) ') +define(`NH_', `branch { bond($1) atom("H"); atom("N",C); } ') +define(`NMe2_', `atom("N",C,R) atom("(CH$_3$)$_2$",L) ') +define(`Me2N_', `atom("N",C,L) atom("(H$_3$C)$_2$",R) ') +define(`NMe2p_', `atom("N",C,R) atom("$^\oplus$(CH$_3$)$_2$",L) ') +define(`pMe2N_', `atom("N",C,L) atom("(H$_3$C)$_2^\oplus$",R) ') +define(`NH2p_', `atom("N",C,R) atom("$^\oplus$H$_2$",L) ') +define(`pH2N_', `atom("N",C,L) atom("H$_2^\oplus$",R) ') + +define(`COOH_', `atom("C",C,R) atom("OOH",L) ') +define(`HOOC_', `atom("C",C,L) atom("HOO",R) ') +define(`COOMe_', `atom("C",C,R) atom("OOCH$_3$",L) ') +define(`MeOOC_', `atom("C",C,L) atom("H$_3$COO",R) ') +define(`COOEt_', `atom("C",C,R) atom("OOCH$_2$CH$_3$C",L) ') +define(`EtOOC_', `atom("C",C,L) atom("H$_3$CH$_2$COO",R) ') + +define(`SO3H_', `atom("S",C,R) atom("O$_3$H",L) ') +define(`HO3S_', `atom("C",C,L) atom("HO$_3$",R) ') +define(`SO3m_', `atom("S",C,R) atom("O$_3^\ominus$",L) ') +define(`mO3S_', `atom("C",C,L) atom("$^\ominus$O$_3$",R) ') + + |