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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, 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:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. 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.
* 3. Neither the name of the the copyright holder 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.
*
*/
package com.actelion.research.chem.prediction;
import com.actelion.research.chem.AtomTypeCalculator;
import com.actelion.research.chem.StereoMolecule;
public class SolubilityPredictor {
public static final float cSolubilityUnknown = -999;
private static final float[] cIncrement = {
-0.190f, 1.270f, -0.701f, 2.691f, -0.227f, 0.030f, 0.106f, -0.476f,
-0.447f, -0.191f, -0.333f, 0.086f, 0.247f, -0.062f, 0.016f, 0.387f,
0.235f, -0.432f, -0.903f, 0.390f, 0.581f, 4.524f, -0.635f, 0.792f,
0.592f, 0.964f, 0.354f, -0.685f, -0.315f, -0.413f, -0.595f, 0.220f,
-0.280f, 0.770f, -0.050f, 1.087f, 0.192f, 0.196f, -0.520f, 0.542f,
0.363f, -0.181f, 2.384f, 1.750f, -1.666f, -1.066f, 1.327f, 0.803f,
-1.505f, -2.537f, -0.170f, 0.149f, 0.521f, 2.905f, -0.252f, -1.432f,
-2.254f, 0.440f, -0.270f, -0.133f, -0.269f, 0.267f, 0.572f, -0.568f,
0.174f, -0.185f, -0.235f, -0.170f, -0.181f, -0.342f, -0.348f, -0.437f,
-0.804f, -0.412f, -0.215f, -0.625f, -0.831f, 0.497f, -0.431f, -1.331f,
0.507f, -0.632f, -0.599f, 0.860f, 0.361f, 0.403f, 0.005f, 1.146f,
0.936f, -0.300f, 0.209f, -0.583f, -0.024f, -0.010f, 1.647f, 0.844f,
0.125f, 0.142f, -0.171f, 0.442f, 0.088f, 3.066f, 1.652f, -0.156f,
-0.353f, -0.164f, -0.441f, -0.497f, -1.060f, 0.611f, 0.486f, 0.115f,
-0.225f, -0.154f, -0.031f, 0.862f, -0.035f, -0.596f, -1.574f, -1.093f,
1.161f, -0.738f, -0.450f, -0.556f, -0.622f, 2.122f, -1.402f, 2.073f,
-3.132f, -2.120f, 0.347f, -1.265f, -1.317f, 2.501f, -2.226f, 0.913f,
-2.957f, 0.291f, -0.725f, -1.425f, -0.203f, -0.018f, -0.849f, -2.259f,
-3.476f, -0.297f, -1.660f, 0.023f, 0.073f, 0.254f, 0.554f, 0.595f,
-0.602f, -1.250f, 1.394f, -2.727f, 0.083f, -1.282f, -0.406f, -0.637f,
-0.174f, -0.101f, -0.543f, -2.406f, -3.292f, -0.681f, -1.258f, 1.070f,
-3.096f, -0.228f, 0.719f, 0.138f, 1.302f, 0.859f, 1.359f, 0.659f,
-0.940f, 0.900f, 0.319f, -2.571f, 1.933f, 0.119f, 2.108f, 0.113f,
3.336f, 0.754f, -0.465f, -0.053f, -0.193f, 1.850f, -1.261f, -0.656f,
-0.730f, -0.938f, 1.109f, 0.972f, 1.653f, 2.602f, 1.628f, -0.397f,
0.128f, 1.154f, 0.242f, -0.529f, -0.278f, -0.802f, 0.912f, -1.381f,
0.463f, 1.074f, -0.628f, -0.962f, 0.729f, 1.066f, 1.067f, -0.311f,
0.031f, 1.308f, 0.077f, -0.479f, -0.203f, -1.832f, -1.499f, -2.116f,
-2.207f, -0.153f, 0.141f, 2.135f, 0.234f, 0.461f, 0.670f, -0.361f,
-1.039f, -0.483f, 0.137f, -0.768f, -0.511f, 3.424f, -0.855f, -0.585f,
-1.567f, 0.657f, 1.115f, 1.976f, 1.786f, -0.036f, -1.050f, 2.539f,
2.235f, 2.290f, 3.121f, 3.932f, 2.750f, 3.343f, 1.840f, 0.389f,
1.122f, 1.630f, 1.335f, 0.366f, -0.557f, 1.045f, 0.432f, 0.204f,
0.882f, 0.466f, -0.458f, 0.044f, 1.033f, -1.080f, 0.404f };
private static final long[] cAtomType = {
262146L, 262148L, 262153L, 262157L,
264194L, 264195L, 264196L, 264197L,
264200L, 264201L, 264205L, 264206L,
267266L, 267267L, 267268L, 267273L,
267277L, 271362L, 271363L, 271364L,
271365L, 271368L, 271369L, 395266L,
395267L, 395268L, 395269L, 395272L,
395273L, 395277L, 395278L, 398338L,
526338L, 526339L, 526340L, 526344L,
529412L, 533508L, 533512L, 788482L,
788483L, 136448002L, 136448003L, 136448004L,
136448008L, 139593730L, 139593731L, 139593732L,
139593736L, 139596802L, 139596803L, 139596804L,
143788034L, 143788035L, 143791106L, 268697604L,
270794754L, 270794756L, 270796802L, 270796803L,
270796804L, 270796808L, 270796812L, 273940482L,
273942530L, 273942531L, 273942532L, 273942536L,
273945602L, 273945608L, 273945612L, 278136834L,
278136835L, 278136836L, 278136840L, 278136844L,
278139906L, 278139907L, 278139908L, 278144002L,
278144003L, 278144004L, 278144008L, 405014530L,
405014531L, 405014532L, 405014536L, 405017602L,
405017603L, 405017604L, 405021698L, 405021699L,
405021700L, 405021704L, 405145602L, 405145603L,
405145604L, 405145608L, 408158210L, 408160258L,
408163330L, 408167426L, 408291330L, 539232258L,
539232259L, 539235330L, 539235331L, 539239426L,
539239427L, 539363330L, 539363331L, 542377986L,
542377987L, 542381058L, 542381059L, 542509058L,
542509059L, 542509070L, 546837506L, 807667714L,
807798786L, 810813442L, 810816514L, 810820610L,
139722885122L, 139722885123L, 142944110594L, 142944110595L,
142947256322L, 142947259394L, 147239077890L, 147242223618L,
277161838594L, 277161838595L, 277164984322L, 277164984323L,
277164987394L, 277164987395L, 277169178626L, 277169181698L,
277296187394L, 277296187395L, 280383064066L, 280386209794L,
280386212866L, 280390404098L, 280390407170L, 280517412866L,
280517412867L, 280520558594L, 280520558595L, 280520561666L,
284678031362L, 284681177090L, 284681177091L, 284681180162L,
284685371394L, 284685374466L, 284812380162L, 284812380163L,
284815525890L, 284815528962L, 284819720194L, 284819727362L,
284819727363L, 414600792066L, 414603937794L, 414603937795L,
414603940866L, 414603940867L, 414735140866L, 414735140867L,
414738286594L, 414738286595L, 414738289666L, 414742480898L,
414742480899L, 414742483970L, 414742488066L, 414742488067L,
414869358594L, 414869358595L, 414869361666L, 414869361667L,
414869489666L, 417956366338L, 417959512066L, 552174094338L,
552177240066L, 552177240067L, 552177243138L, 552181434370L,
552181437442L, 552181441538L, 552308312066L, 552308315138L,
552308319234L, 552308319240L, 552308443138L, 552311457794L,
555395319810L, 555395319816L, 555398465538L, 555398465539L,
555398468610L, 555398468611L, 555398468615L, 555398468616L,
555402659842L, 555402659848L, 555402662914L, 555402667010L,
555529537538L, 555529537544L, 555529540610L, 555529540615L,
555529544706L, 555529668610L, 555532683266L, 555532686338L,
555667032078L, 559693432834L, 559693435906L, 559697630210L,
559697634306L, 283951296153602L, 287249831036930L, 287249831036931L,
287253052262402L, 287253055408130L, 287253055411202L, 291647877548034L,
291651098773506L, 291651101919234L, 291651101922306L, 291655393740802L,
291655396886530L, 291655396889602L, 291655401080834L, 291655401083906L,
291655401088002L, 424688784508930L, 424692005734402L, 424692008880130L,
424692008883202L, 424696300701698L, 424696308048898L, 424826223462402L,
424826226608130L, 424826226611202L, 424826357680130L, 424826357683202L,
424826357687298L, 568724807747591L, 568728028973063L, 568728032118791L,
568728032121863L, 568732327086087L, 568732327089159L, 568732331283463L,
568732331287559L, 568862249849863L, 569002906880008L, 569002910025736L,
569002910028808L, 569002914220040L, 569002914223112L, 569003041097736L,
569003041100808L, 569003041104904L, 573126078629895L };
public SolubilityPredictor() {
}
public float assessSolubility(StereoMolecule mol) {
float logS = -0.530f;
for (int atom=0; atom© 2015 - 2025 Weber Informatics LLC | Privacy Policy