# from pyMLP.py  http://code.google.com/p/pymlp/
#
# Broto P., Moreau G., Vandycke C. - 
# Molecular structures: Perception, autocorrelation descriptor and sar studies.
# System of atomic contributions for the calculation of the n-octanol/water 
# partition coefficients, Eu. J. Med. Chem. 1984, 19.1, 71-78
#
# Laguerre M., Saux M., Dubost J.P., Carpy A. -
# MLPP: A program for the calculation of molecular lipophilicity potential in
# proteins, Pharm. Sci. 1997, 3.5-6, 217-222
# 
# adapted by Bob Hanson hansonr@stolaf.edu 6/15/2010
#
# generic protein:

_pC	-0.54
_pCA	0.02
_pCB	0.45
_pCG	0.45
_pN	-0.44
_pO	-0.68

# one-letter codes:

ACB	0.63
CSG	0.27
DCG	0.54
DOD1	-0.68
DOD2	0.53
ECD	-0.54
EOE1	-0.68
EOE2	0.53
FCD1	0.31
FCD2	0.31
FCE1	0.31
FCE2	0.31
FCG	0.09
FCZ	0.31
GCA	0.45
GN	-0.55
HCD2	0.31
HCE1	0.31
HCG	0.09
HND1	-0.56
HNE2	-0.8
ICB	0.02
ICD	0.63
ICD1	0.63
ICG1	0.45
ICG2	0.63
KCD	0.45
KCE	0.45
KNZ	-1.08
LCD1	0.63
LCD2	0.63
LCG	0.02
MCE	0.63
MSD	-0.3
NND2	-0.11
NOD1	-0.68
PCD	0.45
PN	-0.92
QCD	-0.54
QNE2	-0.11
QOE1	-0.68
RCD	0.45
RCZ	-0.54
RNE	-0.55
RNH1	-0.11
RNH2	-0.83
SOG	-0.99
TCB	0.02
TCG2	0.63
TOG1	-0.93
VCB	0.02
VCG1	0.63
VCG2	0.63
WCB	0.45
WCD1	0.31
WCD2	0.24
WCE2	0.24
WCE3	0.31
WCG	0.09
WCH2	0.31
WCZ2	0.31
WCZ3	0.31
WNE1	-0.55
YCB	0.45
YCD1	0.31
YCD2	0.31
YCE1	0.31
YCE2	0.31
YCG	0.09
YCZ	0.09
YOH	-0.17

# 3-letter codes

HYPCD1	0.45
HYPCG	0.02
HYPN	-0.92
HYPOD2	-0.93
PCACD	-0.54
PCAN	1.52
PCAOE	-0.68
