This component removes salts from molecular structures as defined below. An additional option allows the retention of only the largest fragment following the removal process. If multiple fragments of the same atomic size are identified as the largest, only the first encountered fragment will be kept.
This component wraps the RDKit Salt Stripper node using the default, predefined definition of salts and is therefore subject to the following copyright:
Copyright (C)2010-2023, Novartis Pharma AG, Switzerland
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are
met:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above
copyright notice, this list of conditions and the following
disclaimer in the documentation and/or other materials provided
with the distribution.
* Neither the name of Novartis Pharma AG, Switzerland
nor the names of its contributors may be used to endorse or promote
products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
DEFAULT SALTS DEFINITION
// $Id: Salts.txt 198 2006-12-15 18:06:48Z landrgr1 $
// Created by Greg Landrum, December 2006
// Definitions from Thomas Zoller
//
// Version history:
// 15 Dec, 2006: created (GL)
// Notes:
// 1) don't include charges
// 2) The search for salts is a substructure search where the substructure
// must match the entire fragment, so we don't need to be choosy about bond
// types
// 3) The matching is done in order, so if you put the more complex stuff at the
// bottom the "don't remove the last fragment" algorithm has a chance of
// of returning something sensible
// start with simple inorganics:
[Cl,Br,I]
[Li,Na,K,Ca,Mg]
[O,N]
// "complex" inorganics
[N](=O)(O)O
[P](=O)(O)(O)O
[P](F)(F)(F)(F)(F)F
[S](=O)(=O)(O)O
[CH3][S](=O)(=O)(O)
c1cc([CH3])ccc1[S](=O)(=O)(O) p-Toluene sulfonate
// organics
[CH3]C(=O)O Acetic acid
FC(F)(F)C(=O)O TFA
OC(=O)C=CC(=O)O Fumarate/Maleate
OC(=O)C(=O)O Oxalate
OC(=O)C(O)C(O)C(=O)O Tartrate
C1CCCCC1[NH]C1CCCCC1 Dicylcohexylammonium
This component wraps the RDKit Salt Stripper node using the default, predefined definition of salts and is therefore subject to the following copyright:
Copyright (C)2010-2023, Novartis Pharma AG, Switzerland
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are
met:
* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above
copyright notice, this list of conditions and the following
disclaimer in the documentation and/or other materials provided
with the distribution.
* Neither the name of Novartis Pharma AG, Switzerland
nor the names of its contributors may be used to endorse or promote
products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
DEFAULT SALTS DEFINITION
// $Id: Salts.txt 198 2006-12-15 18:06:48Z landrgr1 $
// Created by Greg Landrum, December 2006
// Definitions from Thomas Zoller
//
// Version history:
// 15 Dec, 2006: created (GL)
// Notes:
// 1) don't include charges
// 2) The search for salts is a substructure search where the substructure
// must match the entire fragment, so we don't need to be choosy about bond
// types
// 3) The matching is done in order, so if you put the more complex stuff at the
// bottom the "don't remove the last fragment" algorithm has a chance of
// of returning something sensible
// start with simple inorganics:
[Cl,Br,I]
[Li,Na,K,Ca,Mg]
[O,N]
// "complex" inorganics
[N](=O)(O)O
[P](=O)(O)(O)O
[P](F)(F)(F)(F)(F)F
[S](=O)(=O)(O)O
[CH3][S](=O)(=O)(O)
c1cc([CH3])ccc1[S](=O)(=O)(O) p-Toluene sulfonate
// organics
[CH3]C(=O)O Acetic acid
FC(F)(F)C(=O)O TFA
OC(=O)C=CC(=O)O Fumarate/Maleate
OC(=O)C(=O)O Oxalate
OC(=O)C(O)C(O)C(=O)O Tartrate
C1CCCCC1[NH]C1CCCCC1 Dicylcohexylammonium