rdworks 0.40.1__py3-none-any.whl → 0.40.2__py3-none-any.whl

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Files changed (7) hide show
  1. rdworks/__init__.py +1 -1
  2. rdworks/conf.py +4 -1
  3. {rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/METADATA +45 -5
  4. {rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/RECORD +7 -7
  5. {rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/WHEEL +0 -0
  6. {rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/licenses/LICENSE +0 -0
  7. {rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/top_level.txt +0 -0
rdworks/__init__.py CHANGED
@@ -1,4 +1,4 @@
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- __version__ = '0.40.1'
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+ __version__ = '0.40.2'
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  from rdworks.conf import Conf
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  from rdworks.mol import Mol
rdworks/conf.py CHANGED
@@ -60,7 +60,10 @@ class Conf:
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  if isinstance(molecule, str): # 3-D MolBLock string
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  try:
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- self.rdmol = Chem.MolFromMolBlock(molecule)
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+ self.rdmol = Chem.MolFromMolBlock(molecule,
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+ sanitize=False,
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+ removeHs=False,
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+ strictParsing=True)
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  except:
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  ValueError(f'Conf() Error: invalid MolBlock string')
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{rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/METADATA RENAMED
@@ -1,7 +1,7 @@
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  Metadata-Version: 2.4
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  Name: rdworks
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- Version: 0.40.1
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- Summary: Frequently used tasks built on RDKit and other tools
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+ Version: 0.40.2
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+ Summary: Routine tasks built on RDKit and other tools
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  Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
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  Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
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  License-Expression: MIT
@@ -10,7 +10,7 @@ Project-URL: Repository, https://github.com/sunghunbae/rdworks.git
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  Project-URL: Issues, https://github.com/sunghunbae/rdworks/issues
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  Project-URL: Changelog, https://github.com/sunghunbae/rdworks/blob/master/CHANGELOG.md
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  Project-URL: Documentation, https://sunghunbae.github.io/rdworks/
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- Keywords: cheminformatics,rdkit
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+ Keywords: cheminformatics,rdkit,cdpkit
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  Classifier: Development Status :: 3 - Alpha
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  Classifier: Intended Audience :: Developers
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  Classifier: Programming Language :: Python :: 3
@@ -30,5 +30,45 @@ Requires-Dist: bitarray
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  Requires-Dist: pytest
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  Dynamic: license-file
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- # rdworks
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- Higher level wrapper using RDKit
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+ # Rdworks - routine tasks made easy
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+
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+ Rdworks is designed to perform routine cheminformatics tasks easily. It is built on RDKit and other tools.
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+
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+ ## Install
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+
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+ ```sh
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+ $ pip install rdworks
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+ ```
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+
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+ OR
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+
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+ ```sh
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+ $ pip install git+https://github.com/sunghunbae/rdworks.git
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+ ```
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+
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+ ## Getting started
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+
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+ ```py
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+ from rdworks import Mol
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+
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+ version = rdworks.__version__
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+
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+ mol = Mol('CC(=O)Nc1ccc(O)cc1', 'acetaminophen')
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+
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+ mol = mol.make_confs(n=5)
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+ mol.to_sdf('acetaminophen.sdf')
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+
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+ torsion_dict = mol.torsion_atoms()
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+ # torsion_dict = {0: (5,4,3,1)}
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+
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+ mol = mol.torsion_energies(calculator='MMFF94', simplify=True)
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+
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+ mol.plot_torsion_energies(0, figsize=(6,4))
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+
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+ mol.to_png(300, 300, atom_index=True, highlight_atoms=torsion_dict.get(0))
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+
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+ serialized = mol.serialize(compress=True)
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+ mol2 = Mol().deserialize(serialized, compress=True)
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+
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+ mol3 = mol.copy()
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+ ```
{rdworks-0.40.1.dist-info → rdworks-0.40.2.dist-info}/RECORD RENAMED
@@ -1,5 +1,5 @@
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- rdworks/__init__.py,sha256=u0oNboUCvBT6mkw6z5qRQiMVr-aglMbFITjb7Ut-DEM,1368
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- rdworks/conf.py,sha256=vMKVaHKvlPQ87CNfROodzwZ7l9h-tFCs8MGwon6_sJU,30823
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+ rdworks/__init__.py,sha256=C-rebVhw25NuMe3T71a03rlj7CC6K9gaxU1VOhqIEfY,1368
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+ rdworks/conf.py,sha256=3qDEWq4cKnMd423Tx4jt88KIP11OLRG7Ab-w5755OZw,31031
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  rdworks/descriptor.py,sha256=34T_dQ6g8v3u-ym8TLKbQtxIIV5TEo-d3pdedq3o-cg,2106
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  rdworks/display.py,sha256=JR0gR26UpH-JCxVOaqXZCUj2MiGZSrx9Me87FncspVI,13469
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  rdworks/ionized.py,sha256=5oIjMRpkX792RIpEEE2Ir96icfFaN_h21mSihhfQPAw,6713
@@ -66,8 +66,8 @@ rdworks/predefined/misc/reactive-part-3.xml,sha256=LgWHSEbRTVmgBoIO45xbTo1xQJs0X
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  rdworks/predefined/misc/reactive.xml,sha256=syedoQ6VYUfRLnxy99ObuDniJ_a_WhrWAJbTKFfJ6VY,11248
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  rdworks/xtb/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  rdworks/xtb/wrapper.py,sha256=I0nW89vlJZ5Za5pCjIpjsEOFbTm7HpeNGiPgssheWn8,11350
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- rdworks-0.40.1.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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- rdworks-0.40.1.dist-info/METADATA,sha256=ksYcRcoRSez6WZGRR-0mEMLWk0aO_A3fvK3QVHcHEpw,1183
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- rdworks-0.40.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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- rdworks-0.40.1.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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- rdworks-0.40.1.dist-info/RECORD,,
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+ rdworks-0.40.2.dist-info/licenses/LICENSE,sha256=UOkJSBqYyQUvtCp7a-vdCANeEcLE2dnTie_eB1By5SY,1074
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+ rdworks-0.40.2.dist-info/METADATA,sha256=isXahzjh1NSTZQFuGPaUpRAI4Ef6dSEaXgHU56j-o7s,1967
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+ rdworks-0.40.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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+ rdworks-0.40.2.dist-info/top_level.txt,sha256=05C98HbvBK2axUBogC_hAT_CdpOeQYGnQ6vRAgawr8s,8
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+ rdworks-0.40.2.dist-info/RECORD,,