Message-ID: <340487480.79.1632427469379.JavaMail.bigchem@cpu> Subject: Exported From Confluence MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_Part_78_1928739396.1632427469379" ------=_Part_78_1928739396.1632427469379 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Content-Location: file:///C:/exported.html Mixtures

Mixtures

OCHEM supports mixtures.

In order that compounds will be recognized as a mixture, it should be up= loaded by indicating MIXTURES as the column name. Mixture is specified as s= everal space separated SMILES, e.g.

MIXTURES
CCC C1CCC1C
CCC;0.5 C1CCC1C;0.5
CCC;0.8 C1CCC1C;0.2

The first and second rows are identical for OCHEM: if molar fractions ar= e not provided, we will assume that equilateral molar concentrations were u= sed for all components. The third row has a compound with molar fraction of= propane (CCC) is 0.8 and molar fraction of  Methylcyclobutane (C1CCC1= C) is 0.2.

The sum of molar fractions should be always 1. Upload of data with "= ;MIXTURE" column will automatically create Condition "MIXTURES&qu= ot; with SMILES and molar fraction of individual components of the mixture.= Currently this is the only way to upload mixtures: their editing in the br= owser is not possible. The data with mixture will be automatically recogniz= ed by OCHEM and will allow to select different descriptor averaging, (see R= ef 1). The current format allows to easily mix both pure and mixtures for m= odel development. 

We also simplified processing options for mixtures and left only three o= ptions:

  1. No processing of descriptors (assumption is that respective descriptor = calculation programs or data analysis may do it in the future: currently no= such algorithms are supported in OCHEM and using this option will result i= n an error)
  2. Sum of descriptors averaged by molar fractions (if fraction are not pro= vided, equal molar fractions are assumed for all components of the mixture)=
  3. Sum and difference of descriptors - this option is only available for b= inary mixtures

For options 1 and 2 the molar fraction= s are provided as descriptors to the respective modelling algorithms.

This format supersede the one originally described in ref 1. The models = from that publication were recalculated based on the new format.

 1) Oprisiu I, Novotarskyi S, Tetko I= V (2013) Modeling of non-additi= ve mixture properties using the Online CHEmical database and Modeling envir= onment (OCHEM). J Cheminform 5 (1):4. doi:10.1186/1758-2946-5-4

 

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