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Add LIPID MAPS fragment optimization dataset #394
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...issions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/README.md
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| # OpenFF Lipid Optimization Training Supplement v1.0 | ||
|
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| ## Description | ||
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||
| An optimization data set created to improve the training coverage of lipid-like | ||
| molecules in Sage. The molecules in this data set were selected from the [LIPID | ||
| MAPS](https://www.lipidmaps.org/) database via | ||
| [cura](https://github.com/ntBre/curato/tree/6039bea5c64f8cd6b374fd12b5fa3b355898d98b) | ||
| after being fragmented by the [XFF | ||
| fragmentation](https://github.com/XtalPi-XFF/2023_XFF_paper/tree/b84ef6079d24ebd2e86f78a495e3257b375255fa/fragmentation) | ||
| algorithm, clustered on the 2048-bit, radius-3 Morgan fingerprint from RDKit by | ||
| the `LeaderPicker.LazyBitVectorPick` algorithm, also from RDKit, with a distance | ||
| threshold of 0.6559. Placeholder dummy atoms in the fragments were generally | ||
| filled with H atoms, and `S(=O)(=O)*` groups were replaced with `S(=O)([O-])`. | ||
| The candidate fragments were further restricted to those with between 3 and 70 | ||
| heavy atoms and containing only the elements Cl, P, Br, I, H, C, O, N, F, and S. | ||
| Candidates with InChIKeys matching existing Sage training or benchmarking data | ||
| were also filtered out. | ||
|
|
||
| ## General Information | ||
|
|
||
| * Date: 2024-10-08 | ||
| * Class: OpenFF Optimization Dataset | ||
| * Purpose: Improve training coverage in Sage | ||
| * Name: OpenFF Lipid Optimization Training Supplement v1.0 | ||
| * Number of unique molecules: 3971 | ||
| * Number of filtered molecules: 32 | ||
| * Number of conformers: 29770 | ||
| * Number of conformers per molecule (min, mean, max): 1, 7.50, 10 | ||
| * Mean molecular weight: 291.73 | ||
| * Max molecular weight: 1016.29 | ||
| * Charges: -4.0, -1.0, 0.0, 1.0 | ||
| * Dataset submitter: Brent Westbrook | ||
| * Dataset generator: Brent Westbrook | ||
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| ## QCSubmit Generation Pipeline | ||
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|
||
| * `generate-dataset.py`: This script shows how the dataset was prepared from the input file `input.smi`. | ||
| * `main.py`: This script shows how the dataset was prepared from the initial cura database. | ||
| * `inchis.dat`: The list of InChIKeys present in existing Sage training and | ||
| benchmarking data, used by `main.py`. | ||
|
|
||
| ## QCSubmit Manifest | ||
|
|
||
| * `generate-dataset.py`: Script describing dataset generation and submission | ||
| * `input-environment.yaml`: Environment file used to create the Python environment for the script | ||
| * `full-environment.yaml`: Fully-resolved environment used to execute the script | ||
| * `opt.toml`: Experimental [qcaide](https://github.com/ntBre/qcaide) input file for defining | ||
| variables used throughout the QCA submission process | ||
| * `dataset.json.bz2`: Compressed dataset ready for submission | ||
| * `dataset.pdf`: Visualization of dataset molecules | ||
| * `output.smi`: SMILES strings for dataset molecules | ||
|
|
||
| ## Metadata | ||
| * Elements: {I, Br, O, H, P, C, N, Cl, F, S} | ||
| * Spec: default | ||
| * basis: DZVP | ||
| * implicit_solvent: None | ||
| * keywords: {} | ||
| * maxiter: 200 | ||
| * method: B3LYP-D3BJ | ||
| * program: psi4 | ||
| * SCF properties: | ||
| * dipole | ||
| * quadrupole | ||
| * wiberg_lowdin_indices | ||
| * mayer_indices | ||
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...sions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/full-environment.yaml
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| name: qcarchive-user-submit | ||
| channels: | ||
| - openeye | ||
| - conda-forge | ||
| dependencies: | ||
| - _libgcc_mutex=0.1=conda_forge | ||
| - _openmp_mutex=4.5=2_gnu | ||
| - ambertools=23.3=py311h9fea076_6 | ||
| - annotated-types=0.6.0=pyhd8ed1ab_0 | ||
| - anyio=4.2.0=pyhd8ed1ab_0 | ||
| - apsw=3.46.0.0=py311h3ea06b8_0 | ||
| - argcomplete=3.2.2=pyhd8ed1ab_0 | ||
| - argon2-cffi=23.1.0=pyhd8ed1ab_0 | ||
| - argon2-cffi-bindings=21.2.0=py311h459d7ec_4 | ||
| - arpack=3.8.0=nompi_h0baa96a_101 | ||
| - arrow=1.3.0=pyhd8ed1ab_0 | ||
| - asttokens=2.4.1=pyhd8ed1ab_0 | ||
| - astunparse=1.6.3=pyhd8ed1ab_0 | ||
| - async-lru=2.0.4=pyhd8ed1ab_0 | ||
| - attrs=23.2.0=pyh71513ae_0 | ||
| - babel=2.14.0=pyhd8ed1ab_0 | ||
| - basis_set_exchange=0.9.1=pyhd8ed1ab_0 | ||
| - beautifulsoup4=4.12.3=pyha770c72_0 | ||
| - bleach=6.1.0=pyhd8ed1ab_0 | ||
| - blosc=1.21.5=h0f2a231_0 | ||
| - brotli=1.1.0=hd590300_1 | ||
| - brotli-bin=1.1.0=hd590300_1 | ||
| - brotli-python=1.1.0=py311hb755f60_1 | ||
| - bson=0.5.9=py_0 | ||
| - bzip2=1.0.8=hd590300_5 | ||
| - c-ares=1.26.0=hd590300_0 | ||
| - c-blosc2=2.13.1=hb4ffafa_0 | ||
| - ca-certificates=2024.8.30=hbcca054_0 | ||
| - cached-property=1.5.2=hd8ed1ab_1 | ||
| - cached_property=1.5.2=pyha770c72_1 | ||
| - cachetools=5.3.2=pyhd8ed1ab_0 | ||
| - cairo=1.18.0=h3faef2a_0 | ||
| - certifi=2024.8.30=pyhd8ed1ab_0 | ||
| - cffi=1.16.0=py311hb3a22ac_0 | ||
| - chardet=5.2.0=py311h38be061_1 | ||
| - charset-normalizer=3.3.2=pyhd8ed1ab_0 | ||
| - click=8.1.7=unix_pyh707e725_0 | ||
| - colorama=0.4.6=pyhd8ed1ab_0 | ||
| - comm=0.2.1=pyhd8ed1ab_0 | ||
| - contourpy=1.2.0=py311h9547e67_0 | ||
| - cudatoolkit=11.8.0=h4ba93d1_12 | ||
| - cycler=0.12.1=pyhd8ed1ab_0 | ||
| - debugpy=1.8.0=py311hb755f60_1 | ||
| - decorator=5.1.1=pyhd8ed1ab_0 | ||
| - defusedxml=0.7.1=pyhd8ed1ab_0 | ||
| - entrypoints=0.4=pyhd8ed1ab_0 | ||
| - exceptiongroup=1.2.0=pyhd8ed1ab_2 | ||
| - executing=2.0.1=pyhd8ed1ab_0 | ||
| - expat=2.5.0=hcb278e6_1 | ||
| - fftw=3.3.10=nompi_hc118613_108 | ||
| - font-ttf-dejavu-sans-mono=2.37=hab24e00_0 | ||
| - font-ttf-inconsolata=3.000=h77eed37_0 | ||
| - font-ttf-source-code-pro=2.038=h77eed37_0 | ||
| - font-ttf-ubuntu=0.83=h77eed37_1 | ||
| - fontconfig=2.14.2=h14ed4e7_0 | ||
| - fonts-conda-ecosystem=1=0 | ||
| - fonts-conda-forge=1=0 | ||
| - fonttools=4.47.2=py311h459d7ec_0 | ||
| - fqdn=1.5.1=pyhd8ed1ab_0 | ||
| - freetype=2.12.1=h267a509_2 | ||
| - freetype-py=2.3.0=pyhd8ed1ab_0 | ||
| - gettext=0.21.1=h27087fc_0 | ||
| - greenlet=3.0.3=py311hb755f60_0 | ||
| - hdf4=4.2.15=h2a13503_7 | ||
| - hdf5=1.14.3=nompi_h4f84152_100 | ||
| - icu=73.2=h59595ed_0 | ||
| - idna=3.6=pyhd8ed1ab_0 | ||
| - importlib-metadata=7.0.1=pyha770c72_0 | ||
| - importlib_metadata=7.0.1=hd8ed1ab_0 | ||
| - importlib_resources=6.1.1=pyhd8ed1ab_0 | ||
| - iniconfig=2.0.0=pyhd8ed1ab_0 | ||
| - ipykernel=6.29.0=pyhd33586a_0 | ||
| - ipython=8.20.0=pyh707e725_0 | ||
| - ipywidgets=8.1.1=pyhd8ed1ab_0 | ||
| - isoduration=20.11.0=pyhd8ed1ab_0 | ||
| - jedi=0.19.1=pyhd8ed1ab_0 | ||
| - jinja2=3.1.3=pyhd8ed1ab_0 | ||
| - joblib=1.3.2=pyhd8ed1ab_0 | ||
| - json5=0.9.14=pyhd8ed1ab_0 | ||
| - jsonpointer=2.4=py311h38be061_3 | ||
| - jsonschema=4.21.1=pyhd8ed1ab_0 | ||
| - jsonschema-specifications=2023.12.1=pyhd8ed1ab_0 | ||
| - jsonschema-with-format-nongpl=4.21.1=pyhd8ed1ab_0 | ||
| - jupyter-lsp=2.2.2=pyhd8ed1ab_0 | ||
| - jupyter_client=8.6.0=pyhd8ed1ab_0 | ||
| - jupyter_core=5.7.1=py311h38be061_0 | ||
| - jupyter_events=0.9.0=pyhd8ed1ab_0 | ||
| - jupyter_server=2.12.5=pyhd8ed1ab_0 | ||
| - jupyter_server_terminals=0.5.2=pyhd8ed1ab_0 | ||
| - jupyterlab=4.0.12=pyhd8ed1ab_0 | ||
| - jupyterlab_pygments=0.3.0=pyhd8ed1ab_0 | ||
| - jupyterlab_server=2.25.2=pyhd8ed1ab_0 | ||
| - jupyterlab_widgets=3.0.9=pyhd8ed1ab_0 | ||
| - keyutils=1.6.1=h166bdaf_0 | ||
| - kiwisolver=1.4.5=py311h9547e67_1 | ||
| - krb5=1.21.2=h659d440_0 | ||
| - lcms2=2.16=hb7c19ff_0 | ||
| - ld_impl_linux-64=2.40=h41732ed_0 | ||
| - lerc=4.0.0=h27087fc_0 | ||
| - libaec=1.1.2=h59595ed_1 | ||
| - libblas=3.9.0=21_linux64_openblas | ||
| - libboost=1.82.0=h6fcfa73_6 | ||
| - libboost-python=1.82.0=py311h92ebd52_6 | ||
| - libbrotlicommon=1.1.0=hd590300_1 | ||
| - libbrotlidec=1.1.0=hd590300_1 | ||
| - libbrotlienc=1.1.0=hd590300_1 | ||
| - libcblas=3.9.0=21_linux64_openblas | ||
| - libcurl=8.5.0=hca28451_0 | ||
| - libdeflate=1.19=hd590300_0 | ||
| - libedit=3.1.20191231=he28a2e2_2 | ||
| - libev=4.33=hd590300_2 | ||
| - libexpat=2.5.0=hcb278e6_1 | ||
| - libffi=3.4.2=h7f98852_5 | ||
| - libgcc=14.1.0=h77fa898_1 | ||
| - libgcc-ng=14.1.0=h69a702a_1 | ||
| - libgfortran-ng=13.2.0=h69a702a_4 | ||
| - libgfortran5=13.2.0=ha4646dd_4 | ||
| - libglib=2.78.3=h783c2da_0 | ||
| - libgomp=14.1.0=h77fa898_1 | ||
| - libiconv=1.17=hd590300_2 | ||
| - libjpeg-turbo=3.0.0=hd590300_1 | ||
| - liblapack=3.9.0=21_linux64_openblas | ||
| - libnetcdf=4.9.2=nompi_h9612171_113 | ||
| - libnghttp2=1.58.0=h47da74e_1 | ||
| - libnsl=2.0.1=hd590300_0 | ||
| - libopenblas=0.3.26=pthreads_h413a1c8_0 | ||
| - libpng=1.6.39=h753d276_0 | ||
| - libsodium=1.0.18=h36c2ea0_1 | ||
| - libsqlite=3.46.0=hde9e2c9_0 | ||
| - libssh2=1.11.0=h0841786_0 | ||
| - libstdcxx-ng=13.2.0=h7e041cc_4 | ||
| - libtiff=4.6.0=ha9c0a0a_2 | ||
| - libuuid=2.38.1=h0b41bf4_0 | ||
| - libwebp-base=1.3.2=hd590300_0 | ||
| - libxcb=1.15=h0b41bf4_0 | ||
| - libxcrypt=4.4.36=hd590300_1 | ||
| - libxml2=2.12.4=h232c23b_1 | ||
| - libzip=1.10.1=h2629f0a_3 | ||
| - libzlib=1.2.13=hd590300_5 | ||
| - lz4-c=1.9.4=hcb278e6_0 | ||
| - lzo=2.10=h516909a_1000 | ||
| - markupsafe=2.1.4=py311h459d7ec_0 | ||
| - matplotlib-base=3.8.2=py311h54ef318_0 | ||
| - matplotlib-inline=0.1.6=pyhd8ed1ab_0 | ||
| - mda-xdrlib=0.2.0=pyhd8ed1ab_0 | ||
| - mdtraj=1.9.9=py311h90fe790_1 | ||
| - mistune=3.0.2=pyhd8ed1ab_0 | ||
| - msgpack-python=1.0.7=py311h9547e67_0 | ||
| - munkres=1.1.4=pyh9f0ad1d_0 | ||
| - nbclient=0.8.0=pyhd8ed1ab_0 | ||
| - nbconvert-core=7.14.2=pyhd8ed1ab_0 | ||
| - nbformat=5.9.2=pyhd8ed1ab_0 | ||
| - ncurses=6.5=h59595ed_0 | ||
| - nest-asyncio=1.6.0=pyhd8ed1ab_0 | ||
| - netcdf-fortran=4.6.1=nompi_hacb5139_103 | ||
| - networkx=3.2.1=pyhd8ed1ab_0 | ||
| - nomkl=1.0=h5ca1d4c_0 | ||
| - notebook=7.0.7=pyhd8ed1ab_0 | ||
| - notebook-shim=0.2.3=pyhd8ed1ab_0 | ||
| - numexpr=2.8.8=py311h039bad6_100 | ||
| - numpy=1.26.3=py311h64a7726_0 | ||
| - ocl-icd=2.3.1=h7f98852_0 | ||
| - ocl-icd-system=1.0.0=1 | ||
| - openeye-toolkits=2023.1.1=py311_0 | ||
| - openff-amber-ff-ports=0.0.4=pyhca7485f_0 | ||
| - openff-forcefields=2024.01.0=pyhca7485f_0 | ||
| - openff-interchange=0.3.18=pyhd8ed1ab_0 | ||
| - openff-interchange-base=0.3.18=pyhd8ed1ab_0 | ||
| - openff-models=0.1.1=pyhca7485f_0 | ||
| - openff-qcsubmit=0.53.0=pyhd8ed1ab_1 | ||
| - openff-toolkit=0.15.1=pyhd8ed1ab_0 | ||
| - openff-toolkit-base=0.15.1=pyhd8ed1ab_0 | ||
| - openff-units=0.2.1=pyh1a96a4e_0 | ||
| - openff-utilities=0.1.12=pyhd8ed1ab_0 | ||
| - openjpeg=2.5.0=h488ebb8_3 | ||
| - openmm=8.1.1=py311h9766050_0 | ||
| - openssl=3.3.2=hb9d3cd8_0 | ||
| - overrides=7.7.0=pyhd8ed1ab_0 | ||
| - packaging=23.2=pyhd8ed1ab_0 | ||
| - packmol=20.010=h86c2bf4_0 | ||
| - pandas=2.2.0=py311h320fe9a_0 | ||
| - pandocfilters=1.5.0=pyhd8ed1ab_0 | ||
| - panedr=0.8.0=pyhd8ed1ab_0 | ||
| - parmed=4.2.2=py311hb755f60_1 | ||
| - parso=0.8.3=pyhd8ed1ab_0 | ||
| - pcre2=10.42=hcad00b1_0 | ||
| - perl=5.32.1=7_hd590300_perl5 | ||
| - pexpect=4.9.0=pyhd8ed1ab_0 | ||
| - pickleshare=0.7.5=py_1003 | ||
| - pillow=10.2.0=py311ha6c5da5_0 | ||
| - pint=0.21=pyhd8ed1ab_0 | ||
| - pip=23.3.2=pyhd8ed1ab_0 | ||
| - pixman=0.43.2=h59595ed_0 | ||
| - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1 | ||
| - platformdirs=4.2.0=pyhd8ed1ab_0 | ||
| - pluggy=1.4.0=pyhd8ed1ab_0 | ||
| - prometheus_client=0.19.0=pyhd8ed1ab_0 | ||
| - prompt-toolkit=3.0.42=pyha770c72_0 | ||
| - psutil=5.9.8=py311h459d7ec_0 | ||
| - pthread-stubs=0.4=h36c2ea0_1001 | ||
| - ptyprocess=0.7.0=pyhd3deb0d_0 | ||
| - pure_eval=0.2.2=pyhd8ed1ab_0 | ||
| - py-cpuinfo=9.0.0=pyhd8ed1ab_0 | ||
| - pycairo=1.25.1=py311h8feb60e_0 | ||
| - pycalverter=1.6.1=py_0 | ||
| - pycparser=2.21=pyhd8ed1ab_0 | ||
| - pydantic=2.6.0=pyhd8ed1ab_0 | ||
| - pydantic-core=2.16.1=py311h46250e7_0 | ||
| - pyedr=0.8.0=pyhd8ed1ab_0 | ||
| - pygments=2.17.2=pyhd8ed1ab_0 | ||
| - pyjwt=2.8.0=pyhd8ed1ab_0 | ||
| - pyparsing=3.1.1=pyhd8ed1ab_0 | ||
| - pysocks=1.7.1=pyha2e5f31_6 | ||
| - pytables=3.9.2=py311h10c7f7f_1 | ||
| - pytest=8.0.0=pyhd8ed1ab_0 | ||
| - python=3.11.7=hab00c5b_1_cpython | ||
| - python-constraint=1.4.0=py_0 | ||
| - python-dateutil=2.8.2=pyhd8ed1ab_0 | ||
| - python-fastjsonschema=2.19.1=pyhd8ed1ab_0 | ||
| - python-json-logger=2.0.7=pyhd8ed1ab_0 | ||
| - python-tzdata=2023.4=pyhd8ed1ab_0 | ||
| - python_abi=3.11=4_cp311 | ||
| - pytz=2023.4=pyhd8ed1ab_0 | ||
| - pyyaml=6.0.1=py311h459d7ec_1 | ||
| - pyzmq=25.1.2=py311h34ded2d_0 | ||
| - qcelemental=0.27.1=pyhd8ed1ab_0 | ||
| - qcportal=0.55=pyhd8ed1ab_0 | ||
| - rdkit=2023.09.4=py311h4c2f14b_0 | ||
| - readline=8.2=h8228510_1 | ||
| - referencing=0.33.0=pyhd8ed1ab_0 | ||
| - regex=2023.12.25=py311h459d7ec_0 | ||
| - reportlab=4.0.9=py311h459d7ec_0 | ||
| - requests=2.31.0=pyhd8ed1ab_0 | ||
| - rfc3339-validator=0.1.4=pyhd8ed1ab_0 | ||
| - rfc3986-validator=0.1.1=pyh9f0ad1d_0 | ||
| - rlpycairo=0.2.0=pyhd8ed1ab_0 | ||
| - rpds-py=0.17.1=py311h46250e7_0 | ||
| - scipy=1.12.0=py311h64a7726_2 | ||
| - send2trash=1.8.2=pyh41d4057_0 | ||
| - setuptools=69.0.3=pyhd8ed1ab_0 | ||
| - six=1.16.0=pyh6c4a22f_0 | ||
| - smirnoff99frosst=1.1.0=pyh44b312d_0 | ||
| - snappy=1.1.10=h9fff704_0 | ||
| - sniffio=1.3.0=pyhd8ed1ab_0 | ||
| - soupsieve=2.5=pyhd8ed1ab_1 | ||
| - sqlalchemy=2.0.25=py311h459d7ec_0 | ||
| - sqlite=3.46.0=h6d4b2fc_0 | ||
| - stack_data=0.6.2=pyhd8ed1ab_0 | ||
| - tabulate=0.9.0=pyhd8ed1ab_1 | ||
| - terminado=0.18.0=pyh0d859eb_0 | ||
| - tinycss2=1.2.1=pyhd8ed1ab_0 | ||
| - tk=8.6.13=noxft_h4845f30_101 | ||
| - tomli=2.0.1=pyhd8ed1ab_0 | ||
| - tornado=6.3.3=py311h459d7ec_1 | ||
| - tqdm=4.66.1=pyhd8ed1ab_0 | ||
| - traitlets=5.14.1=pyhd8ed1ab_0 | ||
| - types-python-dateutil=2.8.19.20240106=pyhd8ed1ab_0 | ||
| - typing-extensions=4.9.0=hd8ed1ab_0 | ||
| - typing_extensions=4.9.0=pyha770c72_0 | ||
| - typing_utils=0.1.0=pyhd8ed1ab_0 | ||
| - tzdata=2023d=h0c530f3_0 | ||
| - unidecode=1.3.8=pyhd8ed1ab_0 | ||
| - uri-template=1.3.0=pyhd8ed1ab_0 | ||
| - urllib3=2.2.0=pyhd8ed1ab_0 | ||
| - wcwidth=0.2.13=pyhd8ed1ab_0 | ||
| - webcolors=1.13=pyhd8ed1ab_0 | ||
| - webencodings=0.5.1=pyhd8ed1ab_2 | ||
| - websocket-client=1.7.0=pyhd8ed1ab_0 | ||
| - wheel=0.42.0=pyhd8ed1ab_0 | ||
| - widgetsnbextension=4.0.9=pyhd8ed1ab_0 | ||
| - xmltodict=0.13.0=pyhd8ed1ab_0 | ||
| - xorg-kbproto=1.0.7=h7f98852_1002 | ||
| - xorg-libice=1.1.1=hd590300_0 | ||
| - xorg-libsm=1.2.4=h7391055_0 | ||
| - xorg-libx11=1.8.7=h8ee46fc_0 | ||
| - xorg-libxau=1.0.11=hd590300_0 | ||
| - xorg-libxdmcp=1.1.3=h7f98852_0 | ||
| - xorg-libxext=1.3.4=h0b41bf4_2 | ||
| - xorg-libxrender=0.9.11=hd590300_0 | ||
| - xorg-libxt=1.3.0=hd590300_1 | ||
| - xorg-renderproto=0.11.1=h7f98852_1002 | ||
| - xorg-xextproto=7.3.0=h0b41bf4_1003 | ||
| - xorg-xproto=7.0.31=h7f98852_1007 | ||
| - xz=5.2.6=h166bdaf_0 | ||
| - yaml=0.2.5=h7f98852_2 | ||
| - zeromq=4.3.5=h59595ed_0 | ||
| - zipp=3.17.0=pyhd8ed1ab_0 | ||
| - zlib=1.2.13=hd590300_5 | ||
| - zlib-ng=2.0.7=h0b41bf4_0 | ||
| - zstandard=0.22.0=py311haa97af0_0 | ||
| - zstd=1.5.5=hfc55251_0 | ||
| - pip: | ||
| - amberutils==21.0 | ||
| - edgembar==0.2 | ||
| - mmpbsa-py==16.0 | ||
| - packmol-memgen==2023.2.24 | ||
| - pdb4amber==22.0 | ||
| - pymsmt==22.0 | ||
| - pytraj==2.0.6 | ||
| - sander==22.0 | ||
| prefix: /home/brent/mambaforge/envs/qcarchive-user-submit |
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Just checking -- are these number of filtered molecules the ones that were filtered out, i.e. are not part of the number of unique molecules above?
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Yes that's right. This number is usually zero (at least in my previous submissions), but this time qcsubmit actually filtered out 32 molecules, I think for timeouts in conformer generation. My input SMILES file had 4003 entries, so these add up to that total at least.
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Thanks Brent!