1. 01 Apr, 2021 1 commit
    • Lukas Pravda's avatar
      Update README.md · f18754b2
      Lukas Pravda authored
      Deleted pdbeccdutils/computations/__init__.py, pdbeccdutils/computations/parity_method.py, pdbeccdutils/core/__init__.py, pdbeccdutils/core/ccd_reader.py, pdbeccdutils/core/ccd_writer.py, pdbeccdutils/core/component.py, pdbeccdutils/core/depictions.py, pdbeccdutils/core/exceptions.py, pdbeccdutils/core/fragment_library.py, pdbeccdutils/core/models.py, pdbeccdutils/data/coordgen_templates/templates.mae, pdbeccdutils/data/general_templates/adamantane.sdf, pdbeccdutils/data/general_templates/cube.sdf, pdbeccdutils/data/general_templates/decahydrocorrin.sdf, pdbeccdutils/data/general_templates/hem.sdf, pdbeccdutils/data/general_templates/nonbornane.sdf, pdbeccdutils/data/general_templates/phorbine.sdf, pdbeccdutils/data/general_templates/porphin.sdf, pdbeccdutils/data/general_templates/porphycene.sdf, pdbeccdutils/data/general_templates/ru_complex.sdf, pdbeccdutils/data/general_templates/ru_complex2.sdf, pdbeccdutils/data/fragment_library.tsv, pdbeccdutils/helpers/__init__.py, pdbeccdutils/helpers/collection_ext.py, pdbeccdutils/helpers/conversions.py, pdbeccdutils/helpers/drawing.py, pdbeccdutils/helpers/logging.py, pdbeccdutils/helpers/mol_tools.py, pdbeccdutils/scripts/__init__.py, pdbeccdutils/scripts/process_components_cif_cli.py, pdbeccdutils/scripts/setup_pubchem_library_cli.py, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/0KA.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/11R.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/1CL.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/6KK.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/ADM.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/AXM.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/G2O.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HDD.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HEA.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HEB.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HEC.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HEG.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HEM.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HME.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/HNN.cif, pdbeccdutils/tests/ccd_mmcif_test_files/depiction_test/SF4.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/000.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/007.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/00O.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/03R.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/08T.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/099.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/0OD.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/10R.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/3CD.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/7OM.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/880.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/ASX.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/ATP.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/BCD.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/CDL.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/CMO.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/D3O.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/DMS.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/EOH.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/FES.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/GLC.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/GLU.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/GOL.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/HEM.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/IBP.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/MAN.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/NA.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/NAD.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/NAG.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/SAC.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/SEH.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/SO4.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/SY9.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/V55.cif, pdbeccdutils/tests/ccd_mmcif_test_files/random_sample/VIA.cif, pdbeccdutils/tests/ccd_mmcif_test_files/UNL.cif, pdbeccdutils/tests/components_cif/cut_down_components.cif, pdbeccdutils/tests/conftest.py, pdbeccdutils/tests/test_file_writing.py, pdbeccdutils/tests/test_fragment_library.py, pdbeccdutils/tests/test_inchi_key_matches.py, pdbeccdutils/tests/test_load_eoh_cif.py, pdbeccdutils/tests/test_parity.py, pdbeccdutils/tests/test_process_components_cif_cli.py, pdbeccdutils/tests/test_property_generation.py, pdbeccdutils/tests/test_rdkit_fixtures.py, pdbeccdutils/tests/test_scaffold_generation.py, pdbeccdutils/tests/test_web_services.py, pdbeccdutils/tests/test_write_img.py, pdbeccdutils/tests/tst_utilities.py, pdbeccdutils/utils/__init__.py, pdbeccdutils/utils/config.py, pdbeccdutils/utils/pubchem_downloader.py, pdbeccdutils/utils/web_services.py, pdbeccdutils/__init__.py, doc/_static/HEM_300.svg, doc/_static/HEM_300_names.svg, doc/_static/pdbe_fragments.svg, doc/guide/depictions.md, doc/guide/fragments.md, doc/guide/intro.md, doc/guide/pipelines.md, doc/Makefile, doc/api.md, doc/conf.py, doc/index.md, doc/logo.png, doc/pdbeccdutils.computations.md, doc/pdbeccdutils.core.md, doc/pdbeccdutils.helpers.md, doc/pdbeccdutils.scripts.md, doc/pdbeccdutils.utils.md, .github/workflows/documentation.yml, .github/workflows/tests.yml, .gitignore, .gitlab-ci.yml, MANIFEST.in, CHANGELOG.md, LICENSE, Makefile, setup.py files
      f18754b2
  2. 21 Jan, 2021 2 commits
  3. 15 Dec, 2020 3 commits
  4. 28 Oct, 2020 12 commits
  5. 08 Oct, 2020 2 commits
  6. 14 Sep, 2020 2 commits
  7. 06 Aug, 2020 2 commits
  8. 04 Aug, 2020 5 commits
  9. 30 Jul, 2020 2 commits
  10. 27 Jul, 2020 1 commit
  11. 20 Jul, 2020 4 commits
  12. 19 Jul, 2020 4 commits