Descriptions for TREYMERS.tar.gz and daylight_clusters.txt:
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* TREYMERS.tar.gz contains 2 files:

Description parameters file PROP_DATA.txt:

ID           -> TR numbers molecules
CRIP1-CRIP72 -> Atom type descriptors according Wildman & Crippen (J. Chem.
Inf. Comput. Sci. 1999)
CLOGP        -> Daylight clogp program, (calculated logP)
CMR          -> Daylight cmr program, molar refractivity
SLOGP        -> SMARTS logp, by Wildman & Crippen
SMR          -> SMARTS molar refractivity, by Wildman & Crippen
ROTBOND      -> Customized program counting the number of single, non-cyclic
bonds
FLEX         -> Customized program indicating the degree of flexibility
within a molecule; 0 rigid, 1 extremely flexible
VOLUME       -> Volume based on CORINA 3D conformations, using density
functional theory
SURF_AREA    -> Surface Area based on CORINA 3D conformations, using density
functional theory
MW           -> Molecular weight
TPSA         -> Topological polar surface area, see Ertl et al. (J.
Med.Chem. 2000)
HBD          -> Number of H-Bond Donors
HBA          -> Number of H-Bond Acceptors 
LUMO         -> LUMO energy based on CORINA 3D conformations, using density
functional theory 
HOMO         -> HOMO energy based on CORINA 3D conformations, using density
functional theory 
Dipole       -> Dipole based on CORINA 3D conformations, using density
functional theory 
LOGD_2       -> Calculated logD (Pallas) at pH = 2.0 
LOGD_7_4     -> Calculated logD (Pallas) at pH = 7.4 
LOGD_10      -> Calculated logD (Pallas) at pH = 10.0 
MR           -> Male Rat Classifications according PTC 2000-2001 
FR           -> Female Rat Classifications according PTC 2000-2001 
MM           -> Male Mouse Classifications according PTC 2000-2001 
FM           -> Female Mouse Classifications according PTC 2000-2001 

Descriptors that were calculated using the density functional theory,
contain missing values. 
LOGD descriptors also contain missing values. 

Description parameters file atom_MO_coeff_HOMO_LUMO.tar: 

1 Textfile/compound ->

TR000-TR502: atomic MO coefficients of HOMO (column 4) and LUMO (column 5)
energies (for calculation see above)
TR000.con-TR502.con: connectivity info of the molecules

For example in TR000.con:

    1    2    1
    2    3    1
    2    4    1
    2    5    1

atom 1 is connected with atom 2
atom 2 is connected with atom 3,4,5
atom 1 corresponds with H1, 2 with C1, 3 with Cl1, 4 with Cl2, 5 with Cl3
(see TR000)

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* daylight_clusters.txt 

describes the hierarchical clustering results using Daylight fingerprints of
the molecules (50 clusters in total)