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Purchaseable SMILES filter

Project description

molbloom

Can I buy this molecule? Returns results in about 500 ns and consumes about 100MB of RAM (or 2 GB if using all ZINC20).

pip install molbloom
from molbloom import buy
buy('CCCO')
# True
but('ONN1CCCC1')
# False

If buy returns True - it may be purchasable with a measured error rate of 0.0003. If it returns False - it is not purchasable. The catalog information is from ZINC20. Add canonicalize=True if your SMILES are not canonicalized (requires installing rdkit).

If you want to look at the broader catalog of all molecules that are not in stock:

buy('CCCO', instock=False)

the reference for that is all ZINC20 from October 2021. On first execution of instock=False it will download 2.0 GB of data to a cache directory.

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molbloom-0.1.5.tar.gz (101.2 MB view hashes)

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molbloom-0.1.5-pp39-pypy39_pp73-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

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Uploaded PyPy manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-pp39-pypy39_pp73-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy macOS 10.9+ x86-64

molbloom-0.1.5-pp38-pypy38_pp73-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-pp38-pypy38_pp73-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.1 MB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-pp38-pypy38_pp73-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy macOS 10.9+ x86-64

molbloom-0.1.5-pp37-pypy37_pp73-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-pp37-pypy37_pp73-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.1 MB view hashes)

Uploaded PyPy manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-pp37-pypy37_pp73-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded PyPy macOS 10.9+ x86-64

molbloom-0.1.5-cp311-cp311-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.11 musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp311-cp311-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.11 musllinux: musl 1.1+ i686

molbloom-0.1.5-cp311-cp311-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.11 manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp311-cp311-macosx_11_0_arm64.whl (101.1 MB view hashes)

Uploaded CPython 3.11 macOS 11.0+ ARM64

molbloom-0.1.5-cp311-cp311-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.11 macOS 10.9+ x86-64

molbloom-0.1.5-cp311-cp311-macosx_10_9_universal2.whl (101.1 MB view hashes)

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molbloom-0.1.5-cp310-cp310-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.10 musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp310-cp310-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.10 musllinux: musl 1.1+ i686

molbloom-0.1.5-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.10 manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp310-cp310-macosx_11_0_arm64.whl (101.1 MB view hashes)

Uploaded CPython 3.10 macOS 11.0+ ARM64

molbloom-0.1.5-cp310-cp310-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.10 macOS 10.9+ x86-64

molbloom-0.1.5-cp310-cp310-macosx_10_9_universal2.whl (101.1 MB view hashes)

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molbloom-0.1.5-cp39-cp39-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.9 musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp39-cp39-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.9 musllinux: musl 1.1+ i686

molbloom-0.1.5-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp39-cp39-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.9 manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp39-cp39-macosx_11_0_arm64.whl (101.1 MB view hashes)

Uploaded CPython 3.9 macOS 11.0+ ARM64

molbloom-0.1.5-cp39-cp39-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.9 macOS 10.9+ x86-64

molbloom-0.1.5-cp39-cp39-macosx_10_9_universal2.whl (101.1 MB view hashes)

Uploaded CPython 3.9 macOS 10.9+ universal2 (ARM64, x86-64)

molbloom-0.1.5-cp38-cp38-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.8 musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp38-cp38-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.8 musllinux: musl 1.1+ i686

molbloom-0.1.5-cp38-cp38-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp38-cp38-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.8 manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp38-cp38-macosx_11_0_arm64.whl (101.1 MB view hashes)

Uploaded CPython 3.8 macOS 11.0+ ARM64

molbloom-0.1.5-cp38-cp38-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.8 macOS 10.9+ x86-64

molbloom-0.1.5-cp38-cp38-macosx_10_9_universal2.whl (101.1 MB view hashes)

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molbloom-0.1.5-cp37-cp37m-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.7m musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp37-cp37m-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.7m musllinux: musl 1.1+ i686

molbloom-0.1.5-cp37-cp37m-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp37-cp37m-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.7m manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp37-cp37m-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.7m macOS 10.9+ x86-64

molbloom-0.1.5-cp36-cp36m-musllinux_1_1_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.6m musllinux: musl 1.1+ x86-64

molbloom-0.1.5-cp36-cp36m-musllinux_1_1_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.6m musllinux: musl 1.1+ i686

molbloom-0.1.5-cp36-cp36m-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (101.2 MB view hashes)

Uploaded CPython 3.6m manylinux: glibc 2.17+ x86-64 manylinux: glibc 2.5+ x86-64

molbloom-0.1.5-cp36-cp36m-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl (101.2 MB view hashes)

Uploaded CPython 3.6m manylinux: glibc 2.17+ i686 manylinux: glibc 2.5+ i686

molbloom-0.1.5-cp36-cp36m-macosx_10_9_x86_64.whl (101.1 MB view hashes)

Uploaded CPython 3.6m macOS 10.9+ x86-64

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