Material on Sawyer Zheng's Blog

Material on Sawyer Zheng's Bloghttps://elated-raman-42e0c2.netlify.app/tags/material/Recent content in Material on Sawyer Zheng's BlogHugozh-cnFri, 10 Feb 2023 16:53:38 +0800pubchempy ---- get chemical data from pubchem websitehttps://elated-raman-42e0c2.netlify.app/post/notes/python/pubchempy/Tue, 14 May 2019 00:00:00 +0000https://elated-raman-42e0c2.netlify.app/post/notes/python/pubchempy/<div id="outline-container-headline-1" class="outline-2"> <h2 id="headline-1"> pubchempy.Compound </h2> <div id="outline-text-headline-1" class="outline-text-2"> <p>Object_Properties:</p> <table> <thead> <tr> <th>name</th> <th>comment</th> </tr> </thead> <tbody> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">class</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">delattr</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">dict</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">dir</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">doc</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">eq</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">format</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">ge</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">getattribute</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">gt</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">hash</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">init</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">init_subclass</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">le</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">lt</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">module</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">ne</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">new</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">reduce</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">reduce_ex</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">repr</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">setattr</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">sizeof</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">str</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">subclasshook</span></span>',</td> <td></td> </tr> <tr> <td>'<span style="text-decoration: underline;"><span style="text-decoration: underline;">weakref</span></span>',</td> <td></td> </tr> <tr> <td>'_setup_atoms',</td> <td></td> </tr> <tr> <td>'_setup_bonds',</td> <td></td> </tr> <tr> <td>'aids',</td> <td></td> </tr> <tr> <td>'atom_stereo_count',</td> <td></td> </tr> <tr> <td>'atoms',</td> <td></td> </tr> <tr> <td>'bond_stereo_count',</td> <td></td> </tr> <tr> <td>'bonds',</td> <td></td> </tr> <tr> <td>'cactvs_fingerprint',</td> <td></td> </tr> <tr> <td>'canonical_smiles',</td> <td>SMILES</td> </tr> <tr> <td>'charge',</td> <td></td> </tr> <tr> <td>'cid',</td> <td></td> </tr> <tr> <td>'complexity',</td> <td></td> </tr> <tr> <td>'conformer_id_3d',</td> <td></td> </tr> <tr> <td>'conformer_rmsd_3d',</td> <td></td> </tr> <tr> <td>'coordinate_type',</td> <td></td> </tr> <tr> <td>'covalent_unit_count',</td> <td></td> </tr> <tr> <td>'defined_atom_stereo_count',</td> <td></td> </tr> <tr> <td>'defined_bond_stereo_count',</td> <td></td> </tr> <tr> <td>'effective_rotor_count_3d',</td> <td></td> </tr> <tr> <td>'elements',</td> <td></td> </tr> <tr> <td>'exact_mass',</td> <td></td> </tr> <tr> <td>'feature_selfoverlap_3d',</td> <td></td> </tr> <tr> <td>'fingerprint',</td> <td></td> </tr> <tr> <td>'from_cid',</td> <td></td> </tr> <tr> <td>'h_bond_acceptor_count',</td> <td></td> </tr> <tr> <td>'h_bond_donor_count',</td> <td></td> </tr> <tr> <td>'heavy_atom_count',</td> <td></td> </tr> <tr> <td>'inchi',</td> <td></td> </tr> <tr> <td>'inchikey',</td> <td></td> </tr> <tr> <td>'isomeric_smiles',</td> <td></td> </tr> <tr> <td>'isotope_atom_count',</td> <td></td> </tr> <tr> <td>'iupac_name',</td> <td>IUPAC name</td> </tr> <tr> <td>'mmff94_energy_3d',</td> <td></td> </tr> <tr> <td>'mmff94_partial_charges_3d',</td> <td></td> </tr> <tr> <td>'molecular_formula',</td> <td>Formula 分子式</td> </tr> <tr> <td>'molecular_weight',</td> <td>摩尔质量</td> </tr> <tr> <td>'monoisotopic_mass',</td> <td></td> </tr> <tr> <td>'multipoles_3d',</td> <td></td> </tr> <tr> <td>'pharmacophore_features_3d',</td> <td></td> </tr> <tr> <td>'record',</td> <td></td> </tr> <tr> <td>'rotatable_bond_count',</td> <td></td> </tr> <tr> <td>'shape_fingerprint_3d',</td> <td></td> </tr> <tr> <td>'shape_selfoverlap_3d',</td> <td></td> </tr> <tr> <td>'sids',</td> <td></td> </tr> <tr> <td>'synonyms',</td> <td>Synonyms</td> </tr> <tr> <td>'to_dict',</td> <td></td> </tr> <tr> <td>'to_series',</td> <td></td> </tr> <tr> <td>'tpsa',</td> <td></td> </tr> <tr> <td>'undefined_atom_stereo_count',</td> <td></td> </tr> <tr> <td>'undefined_bond_stereo_count',</td> <td></td> </tr> <tr> <td>'volume_3d',</td> <td></td> </tr> <tr> <td>'xlogp'</td> <td></td> </tr> </tbody> </table> </div> </div> <div id="outline-container-headline-2" class="outline-2"> <h2 id="headline-2"> pcp.get_cids(identifier, namespace='name') </h2> <div id="outline-text-headline-2" class="outline-text-2"> <p>eg: pcp.get_cids('1344-59-8')</p>