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wSterimol: Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

Brethomé, Alexandre; Fletcher, Stephen P.; Paton, Robert S.


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  <identifier identifierType="DOI">10.5281/zenodo.1434440</identifier>
  <creators>
    <creator>
      <creatorName>Brethomé, Alexandre</creatorName>
      <givenName>Alexandre</givenName>
      <familyName>Brethomé</familyName>
      <affiliation>University of Oxford</affiliation>
    </creator>
    <creator>
      <creatorName>Fletcher, Stephen P.</creatorName>
      <givenName>Stephen P.</givenName>
      <familyName>Fletcher</familyName>
      <affiliation>University of Oxford</affiliation>
    </creator>
    <creator>
      <creatorName>Paton, Robert S.</creatorName>
      <givenName>Robert S.</givenName>
      <familyName>Paton</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-0104-4166</nameIdentifier>
      <affiliation>Colorado State University</affiliation>
    </creator>
  </creators>
  <titles>
    <title>wSterimol: Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2018</publicationYear>
  <subjects>
    <subject>sterimol</subject>
    <subject>steric parameters</subject>
    <subject>cheminformatics</subject>
    <subject>pymol plugin</subject>
    <subject>physical organic chemistry</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2018-09-24</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1434440</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/bobbypaton/wSterimol/tree/v.1.0.3</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1434439</relatedIdentifier>
  </relatedIdentifiers>
  <version>v.1.0.3</version>
  <rightsList>
    <rights rightsURI="https://opensource.org/licenses/MIT">MIT License</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;First public release of wSterimol - a series of plugins to automate the calculation of Boltzmann-weighted multidimensional Sterimol parameters for conformationally-flexible substituents&lt;/p&gt;</description>
  </descriptions>
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