From owner-chemistry@ccl.net Wed Mar 24 06:18:00 2010
From: "Andrew Voronkov drugdesign/a\yandex.ru" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL: No non-salts
Message-Id: <-41510-100322124720-24289-BXf4oXJGMLJqud5nvITAFA(~)server.ccl.net>
X-Original-From: Andrew Voronkov <drugdesign#,#yandex.ru>
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Date: Mon, 22 Mar 2010 19:47:03 +0300
MIME-Version: 1.0


Sent to CCL by: Andrew Voronkov [drugdesign||yandex.ru]

Dear CCL users,
I have problem with set up of custom Filter for Open Eye. I get strange message "No non-salts (skipping molecule)".
I don't want to use any salt or non-salt filter. Any non-salt filter is not mentioned in in OpenEye manual an the molecule is not salt at all.
How to switch off this "No non-salts" filtering?

Best regards,
Andrew

Typecheck = true
pKaNormalization = true
findUnique = false
sdtag = false
No selection
MIN_MOLWT	200.000000
MAX_MOLWT	600.000000
MIN_Num_Heavy	15
MAX_Num_Heavy	35
MIN_RING_SYS	0
MAX_RING_SYS	5
MIN_RING_SIZE	0
MAX_RING_SIZE	20
MIN_CARBONS	7
MAX_CARBONS	35
MIN_HETEROATOMS	2
MAX_HETEROATOMS	20
MIN_Het_C_Ratio	0.100000
MAX_Het_C_Ratio	1.000000
MIN_ROT_BONDS	0
MAX_ROT_BONDS	20
MIN_RIGID_BONDS	0
MAX_RIGID_BONDS	35
MIN_CON_NON_RING	0
MAX_CON_NON_RING	15
MIN_UNBRANCHED_SIZE	0
MAX_UNBRANCHED_SIZE	6
MIN_FCN_GRP	0
MAX_FCN_GRP	18
MIN_COUNT_FORMAL_CRG	0
MAX_COUNT_FORMAL_CRG	3
MIN_SUM_FORMAL_CRG	-2
MAX_SUM_FORMAL_CRG	2
MIN_HBOND_DONORS	0
MAX_HBOND_DONORS	6
MIN_HBOND_ACCEPTORS	0
MAX_HBOND_ACCEPTORS	8
MIN_LIPINSKI_DONORS	0
MAX_LIPINSKI_DONORS	5
MIN_LIPINSKI_ACCEPTORS	0
MAX_LIPINSKI_ACCEPTORS	10
MIN_CHIRAL_CENTERS	0
MAX_CHIRAL_CENTERS	4
MIN_XLOGP	-5.000000
MAX_XLOGP	6.000000
MIN_SOLUBILITY	moderately
S and P	false
MIN_2D_PSA	0.000000
MAX_2D_PSA	150.000000
CMV_LEAD	false
CMV_DRUG	false
adjust rot for rings	true
GSK	true
LIPINSKI	true
MAX_LIPINSKI	1
PHARMACOPIA	true
MIN_ABS	0.500000
AGGREGATORS	true
PRED_AGG	true
****************************************

No non-salts (skipping molecule).