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Diffstat (limited to 'docs/news')
| -rw-r--r-- | docs/news/index.html | 20 |
1 files changed, 15 insertions, 5 deletions
diff --git a/docs/news/index.html b/docs/news/index.html index 68cf526..eef5cdd 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -1,5 +1,5 @@ <!DOCTYPE html> -<!-- Generated by pkgdown: do not edit by hand --><html lang="en"><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><meta charset="utf-8"><meta http-equiv="X-UA-Compatible" content="IE=edge"><meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=no"><title>Changelog • chents</title><script src="../deps/jquery-3.6.0/jquery-3.6.0.min.js"></script><meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=no"><link href="../deps/bootstrap-5.3.1/bootstrap.min.css" rel="stylesheet"><script src="../deps/bootstrap-5.3.1/bootstrap.bundle.min.js"></script><link href="../deps/font-awesome-6.4.2/css/all.min.css" rel="stylesheet"><link href="../deps/font-awesome-6.4.2/css/v4-shims.min.css" rel="stylesheet"><script src="../deps/headroom-0.11.0/headroom.min.js"></script><script src="../deps/headroom-0.11.0/jQuery.headroom.min.js"></script><script src="../deps/bootstrap-toc-1.0.1/bootstrap-toc.min.js"></script><script src="../deps/clipboard.js-2.0.11/clipboard.min.js"></script><script src="../deps/search-1.0.0/autocomplete.jquery.min.js"></script><script src="../deps/search-1.0.0/fuse.min.js"></script><script src="../deps/search-1.0.0/mark.min.js"></script><!-- pkgdown --><script src="../pkgdown.js"></script><meta property="og:title" content="Changelog"></head><body> +<!-- Generated by pkgdown: do not edit by hand --><html lang="en"><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><meta charset="utf-8"><meta http-equiv="X-UA-Compatible" content="IE=edge"><meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=no"><title>Changelog • chents</title><script src="../deps/jquery-3.6.0/jquery-3.6.0.min.js"></script><meta name="viewport" content="width=device-width, initial-scale=1, shrink-to-fit=no"><link href="../deps/bootstrap-5.3.1/bootstrap.min.css" rel="stylesheet"><script src="../deps/bootstrap-5.3.1/bootstrap.bundle.min.js"></script><link href="../deps/font-awesome-6.5.2/css/all.min.css" rel="stylesheet"><link href="../deps/font-awesome-6.5.2/css/v4-shims.min.css" rel="stylesheet"><script src="../deps/headroom-0.11.0/headroom.min.js"></script><script src="../deps/headroom-0.11.0/jQuery.headroom.min.js"></script><script src="../deps/bootstrap-toc-1.0.1/bootstrap-toc.min.js"></script><script src="../deps/clipboard.js-2.0.11/clipboard.min.js"></script><script src="../deps/search-1.0.0/autocomplete.jquery.min.js"></script><script src="../deps/search-1.0.0/fuse.min.js"></script><script src="../deps/search-1.0.0/mark.min.js"></script><!-- pkgdown --><script src="../pkgdown.js"></script><meta property="og:title" content="Changelog"></head><body> <a href="#main" class="visually-hidden-focusable">Skip to contents</a> @@ -7,7 +7,7 @@ <a class="navbar-brand me-2" href="../index.html">chents</a> - <small class="nav-text text-muted me-auto" data-bs-toggle="tooltip" data-bs-placement="bottom" title="">0.3.6</small> + <small class="nav-text text-muted me-auto" data-bs-toggle="tooltip" data-bs-placement="bottom" title="">0.4.0</small> <button class="navbar-toggler" type="button" data-bs-toggle="collapse" data-bs-target="#navbar" aria-controls="navbar" aria-expanded="false" aria-label="Toggle navigation"> @@ -33,10 +33,20 @@ </div> <div class="section level2"> +<h2 class="pkg-version" data-toc-text="0.4.0" id="version-040">version 0.4.0<a class="anchor" aria-label="anchor" href="#version-040"></a></h2> +<ul><li>R/chent.R: PubChem has changed the names of the SMILES codes they provide. The former isomeric smiles that was incorporated in our chent objects as “Pubchem_Isomeric” is now simply calles SMILES, and is incorporated in our objects as “PubChem”. The SMILES code formerly given as “canonical” is now termed “connectivity SMILES” because it does not contain isotopic or stereochemical specifications. In the chents object, it is now available under the name “PubChem_Connectivity”. This is a breaking change, so objects generated with versions < 0.4.0 may produce errors when used with current versions.</li> +</ul></div> + <div class="section level2"> +<h2 class="pkg-version" data-toc-text="0.3.7" id="version-037">version 0.3.7<a class="anchor" aria-label="anchor" href="#version-037"></a></h2> +<ul><li>R/chent.R: Do not attempt to load a chyaml file per default, as the format of such a file and the resulting chyaml list object is not documented and would need to be inferred from its use in the pfm package.</li> +</ul></div> + <div class="section level2"> <h2 class="pkg-version" data-toc-text="0.3.6" id="version-036">version 0.3.6<a class="anchor" aria-label="anchor" href="#version-036"></a></h2> <ul><li>R/chent.R: Set the fields <code>smiles</code>, <code>inchikey</code> and <code>mw</code> to NA if these fields are still NULL at the end of the initialization, with <code>source</code> attribute set to “user”, assuming that the initialisation was carefully done and <code>pubchem</code> and <code>rdkit</code> were skipped because the structure is not well-defined.</li> -</ul></div> - </main></div> +</ul><p>Please refer to the ChangeLog for commit messages up to November 2021, where I changed the GNUmakefile not to include commit messages in that file any more.</p> +</div> + </main><aside class="col-md-3"><nav id="toc" aria-label="Table of contents"><h2>On this page</h2> + </nav></aside></div> <footer><div class="pkgdown-footer-left"> @@ -44,7 +54,7 @@ </div> <div class="pkgdown-footer-right"> - <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.1.0.</p> + <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.1.3.</p> </div> </footer></div> |