filter to remove reactive/unstable functional groups using SMARTS
UnixJunkie opened this issue · comments
Id Name Smarts
1 sulfonylhalide [C,c]S(=O)(=O)[F,Cl,Br,I]
2 sulfone_ester [C,c]S(=O)(=O)O[CX4]
3 acylhalide C(=O)[F,Cl,Br,I]
4 acidanhydride O=COC=O
5 2-halo_pyrimidine c1([F,Cl,Br,I])ncccn1
6 aldehyde [H]C=O
7 1,2-dicarbonyl C(=O)C(=O)
8 epoxide C1OC1
9 aziridine C1NC1
10 thioester C(=O)S
11 hydrazine [#7]!@[#7]
12 ethenes C=[CH2]
13 imine [H,*,!N][N;!R]=[C;!R]([*,H])[*,H]
14 alkyl_iodide [CX4]I
15 selenide [Se]
16 peroxide O-O
17 hetero-hetero_single_bond [NX3]!@[OX2]
18 hetero-hetero_single_bond [NX3]!@[NX3]
19 hetero-hetero_single_bond [NX3]!@[SX2]
20 hetero-hetero_single_bond [SX2]!@[SX2]
21 hetero-hetero_single_bond [SX2]!@[OX2]
Biblio:
Lisurek, M., Rupp, B., Wichard, J., Neuenschwander, M., von Kries, J. P., Frank, R., ... & Kühne, R. (2010). Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept. Molecular diversity, 14(2), 401-408.
CLI: --stable
done