ChemDes

An integrated web-based platform for molecular descriptor and fingerprint computation

Charge descriptors (25)

1 QHmax Most positive charge on H atom
2 QCmax Most positive charge on C atom
3 QNmax Most positive charge on N atom
4 QOmax Most positive charge on O atom
5 QHmin Most negative charge on H atom
6 QCmin Most negative charge on C atom
7 QNmin Most negative charge on N atom
8 QOmin Most negative charge on O atom
9 Qmax Most positive charge in a molecule
10 Qmin Most negative charge in a molecule
11 QHSS Sum of squares of charges on H atom
12 QCSS Sum of squares of charges on C atom
13 QNSS Sum of squares of charges on N atom
14 QOSS Sum of squares of charges on O atom
15 Qass Sum of squares of charges on all atoms
16 Mpc Mean of positive charges
17 Tpc total of positive charges
18 Mnc Mean of negative charges
19 Tnc totalof negative charges
20 Mac Mean of absolute charges
21 Tac total of absolute charges
22 Rpc Relative positive charge
23 Rnc Relative negative charge
24 SPP Submolecular polarity parameter
25 LDI Local dipole index


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