documentation of used/deleted motifs

new and replaced motifs to make the pre-trained model work

data/chembl/added_motifs.txt

@@ -0,0 +1,28 @@
+C1=CC=[S+]C=C1 C1=C[CH:1]=CC=[S+]1
+C1=C[NH]C=C1 C1=C[CH:1]=CN1
+C1=C[NH]C=C1 C1=CN[CH:1]=C1
+C1=C[NH]C=N1 C1=CN[CH:1]=N1
+C1=C[NH]C=N1 C1=NC=[CH:1]N1
+C1=C[NH]C=N1 C1=N[CH:1]=CN1
+C1=C[NH+]=CN=C1 C1=NC=[NH+]C=[CH:1]1
+C1=C[NH+]=C[NH]1 C1=C[NH+:1]=CN1
+C1=C[NH+]=C[NH]1 C1=C[NH+]=[CH:1]N1
+C1=C[NH+]=C[NH]1 C1=[NH+]C=[CH:1]N1
+C1=C[NH+]=C[NH]1 C1=[NH+][CH:1]=CN1
+C1=C[NH]N=C1 C1=C[CH:1]=NN1
+C1=C[NH]N=C1 C1=NNC=[CH:1]1
+C1=C[NH]N=C1 C1=NN[CH:1]=C1
+C1=C[NH][NH]1 C1=C[NH:1]N1
+C1=C[NH]N=N1 C1=[CH:1]N=NN1
+C1=C[NH]N=N1 C1=[CH:1]NN=N1
+C1=NC=NN=C1 C1=NC=NN=[CH:1]1
+C1=NC=N[NH+]=C1 C1=NC=N[NH+]=[CH:1]1
+C1=NN=C[NH]1 C1=NN=[CH:1]N1
+C1=N[NH]C=N1 C1=NC=N[NH:1]1
+C1=N[NH]C=N1 C1=NN[CH:1]=N1
+C1=N[NH]C=[NH+]1 C1=NN[CH:1]=[NH+]1
+C1=N[NH]N=C1 C1=NNN=[CH:1]1
+C1=N[NH][NH+]=C1 C1=[NH+]NN=[CH:1]1
+C1=N[NH][NH+]=C1 C1=NN[NH+]=[CH:1]1
+C1=NN=N[NH]1 N1=NN[CH:1]=N1
+

data/chembl/replaced_motifs.txt

@@ -0,0 +1,27 @@
+C1=CC=NCC=C1 C1=CCN=C[CH:1]=C1
+C1=CCCCCCCC=C1 C1=CCCC[CH2:1]CCC=C1
+C1=CCCCCCCC=C1 C1=CCC[CH2:1][CH2:1]CCC=C1
+C1=CCNSCCOCCC1 C1=CCNS[CH2:1]COCCC1
+C1=CCOCCCC1 C1=CCO[CH2:1]CCC1
+C1=CCOCCCCC1 C1=CCOC[CH2:1][CH2:1]CC1
+C1=CN=NC=CN=N1 C1=CN=N[CH:1]=CN=N1
+C1=CNCCN1 C1=C[NH:1][CH2:1]CN1
+C1=COCCC=N1 C1=COCC[CH:1]=N1
+C1=COCCCCN1 C1CCO[CH:1]=[CH:1]NC1
+C1=COCCCN1 C1=COC[CH2:1]CN1
+C1=COOC=CC1 C1=COO[CH:1]=[CH:1]C1
+C1=CSNCCO1 C1CO[CH:1]=[CH:1]SN1
+C1=C[NH+]=CN=C1 C1=NC=[NH+:1][CH:1]=C1
+C1=C[NH2+]N=C1 C1=C[NH2+:1]N=C1
+C1=C[SH+]NS1 N1S[CH:1]=[CH:1][SH+]1
+C1=C[Se]CC1 C1=C[CH2:1]C[Se]1
+C1=NC=NC1 C1=N[CH2:1][CH:1]=N1
+C1=NC=N[NH+]=C1 C1=N[NH+]=[CH:1][CH:1]=N1
+C1=NCCSN1 C1=NCC[S:1]N1
+C1CCNCCCNC1 C1CC[NH:1][CH2:1]CCNC1
+C1CNCNCN1 C1CNC[NH:1]CN1
+C1COCCOCOCCN1 C1COCCO[CH2:1]OCCN1
+C1CSCCSN1 C1CS[NH:1][CH2:1]CS1
+C1CSN1 C1NS[CH2:1]1
+C1NCSCN1 C1N[CH2:1][NH:1]CS1
+N[PH3+] N[PH3+:1]