Simple package for fast molecular similarity searching

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Project links

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Project description

FPSim2: Simple package for fast molecular similarity searches

FPSim2 is a small NumPy centric Python/C++ RDKit based package to run fast compound similarity searches. FPSim2 performs better with high search thresholds (>=0.7). Currently used in the ChEMBL interface.

Highlights:

Using CPU POPCNT instruction
Bounds for sublinear speedups from 10.1021/ci600358f
A compressed file format with optimised read speed based in PyTables and BLOSC
Fast multicore CPU and GPU similarity searches
In memory and on disk search modes
Distance matrix calculation

Installation

pip install fpsim2

conda install -c conda-forge fpsim2

Documentation

Documentation is available at https://chembl.github.io/FPSim2/

Trying it online

To try out FPSim2 interactively in your web browser, just click on the binder icon

Project details

These details have not been verified by PyPI

Project links

Homepage

Release history Release notifications | RSS feed

This version

0.5.2

Aug 13, 2024

0.5.1

Feb 15, 2024

0.5.0

Oct 25, 2023

0.4.5

Mar 29, 2023

0.4.4

Feb 26, 2023

0.4.3

Feb 26, 2023

0.4.2

Dec 25, 2022

0.4.1

Nov 26, 2022

0.4.0

Nov 25, 2022

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Source Distribution

fpsim2-0.5.2.tar.gz (36.9 kB view hashes)

Uploaded Aug 13, 2024 Source

Built Distributions

FPSim2-0.5.2-cp312-cp312-win_amd64.whl (117.3 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.12 Windows x86-64

FPSim2-0.5.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (2.3 MB view hashes)

Uploaded Aug 13, 2024 CPython 3.12 manylinux: glibc 2.17+ x86-64

FPSim2-0.5.2-cp312-cp312-macosx_11_0_arm64.whl (135.1 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.12 macOS 11.0+ ARM64

FPSim2-0.5.2-cp312-cp312-macosx_10_9_x86_64.whl (139.9 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.12 macOS 10.9+ x86-64

FPSim2-0.5.2-cp311-cp311-win_amd64.whl (116.9 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.11 Windows x86-64

FPSim2-0.5.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (2.3 MB view hashes)

Uploaded Aug 13, 2024 CPython 3.11 manylinux: glibc 2.17+ x86-64

FPSim2-0.5.2-cp311-cp311-macosx_11_0_arm64.whl (134.3 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.11 macOS 11.0+ ARM64

FPSim2-0.5.2-cp311-cp311-macosx_10_9_x86_64.whl (138.8 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.11 macOS 10.9+ x86-64

FPSim2-0.5.2-cp310-cp310-win_amd64.whl (116.0 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.10 Windows x86-64

FPSim2-0.5.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (2.3 MB view hashes)

Uploaded Aug 13, 2024 CPython 3.10 manylinux: glibc 2.17+ x86-64

FPSim2-0.5.2-cp310-cp310-macosx_11_0_arm64.whl (133.0 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.10 macOS 11.0+ ARM64

FPSim2-0.5.2-cp310-cp310-macosx_10_9_x86_64.whl (137.3 kB view hashes)

Uploaded Aug 13, 2024 CPython 3.10 macOS 10.9+ x86-64

Hashes for fpsim2-0.5.2.tar.gz

Hashes for fpsim2-0.5.2.tar.gz
Algorithm	Hash digest
SHA256	`436b27ba47df73d6d80813ee2c7499ea78c959887837da7b829d7e48252d89d6`
MD5	`22337c2932826c879a540aa206766a44`
BLAKE2b-256	`ad55772fbc38fd57f9648481fad17a29aadc2366ad9b6a1e1c33e770cb8d9e4c`

Hashes for FPSim2-0.5.2-cp312-cp312-win_amd64.whl

Hashes for FPSim2-0.5.2-cp312-cp312-win_amd64.whl
Algorithm	Hash digest
SHA256	`caf4e0c232658878812cc6b2a2d73a8d365005e5e67e493d2cd5ace791936827`
MD5	`af20823757b3ddedf771f26efe19c22c`
BLAKE2b-256	`1c737e9c2ee455cf9ebad1f56edb7391b93bc1938204937752abefb34bae6686`

Hashes for FPSim2-0.5.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.5.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`1eccbe2e9cca2772dc3fca96ce86896458671f173d002dc49965cbe920baa395`
MD5	`2141971a8efdb7f2668cd9be3e3ab967`
BLAKE2b-256	`aa41de86d6d8bb7d4566f6ee5a8d779017326370bd6587740b556d57cf3a30c7`

Hashes for FPSim2-0.5.2-cp312-cp312-macosx_11_0_arm64.whl

Hashes for FPSim2-0.5.2-cp312-cp312-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`60c4256b044ca03d98efe742ece1b97be2798474f779358a25fb3b36553d65f2`
MD5	`bf675b7a88a3ede409ff2a08f888954a`
BLAKE2b-256	`62e5bcdc013f47548f7d83ed19bcdb4bc446a98a5ee5f78a005206ebe687137f`

Hashes for FPSim2-0.5.2-cp312-cp312-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.5.2-cp312-cp312-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`dd3cacc0f21e5b7278bd5ab356828eeb9afd33edd68e36c871c4dbfafad58a65`
MD5	`1277c354127a4bbeb9cbe10d8b3ee0b1`
BLAKE2b-256	`b614b866956a2220ea507a79de04be531f7cdd1810617841bf1bcad8e2b6310e`

Hashes for FPSim2-0.5.2-cp311-cp311-win_amd64.whl

Hashes for FPSim2-0.5.2-cp311-cp311-win_amd64.whl
Algorithm	Hash digest
SHA256	`d16df307063dc03697807b2458c2d7fe7f663835d9c70a42a39ae7bc019c4db1`
MD5	`39118760f444093007786903486c315a`
BLAKE2b-256	`4b29ba433ddb0338a757c3dd37a1f897f1207a25d5ce0b02a70bbbb934d5992a`

Hashes for FPSim2-0.5.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.5.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`e083b6d6a0249d531f04715da2e291ebf45f8c3a04a054eecb37de759987cbf0`
MD5	`437472428fc690ea6fe336bc524ad5cf`
BLAKE2b-256	`99f5351305bf1989c9616c1534c4fcdc2864b9648f14a0f862f9423468fd7f7c`

Hashes for FPSim2-0.5.2-cp311-cp311-macosx_11_0_arm64.whl

Hashes for FPSim2-0.5.2-cp311-cp311-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`761ec6e82eb3167e3fdd137443b7d12fe74e9e23c3d44000e1665de2f35c4e69`
MD5	`86618406390e9a3fec413205ff62ddd2`
BLAKE2b-256	`d2c0c3ab42c493e7ac17c4841524a1eb75f851fbc70951e7575b3837f0a51061`

Hashes for FPSim2-0.5.2-cp311-cp311-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.5.2-cp311-cp311-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`b495504059412626a8aee12f7cce7f82214c56c693fbab84d97414f9d16194b1`
MD5	`96dc05841e7f19c2c77bd57df93074f8`
BLAKE2b-256	`ea4bf48d73da41cb246d1eb81a2f0299836d7e053bc56ee0fdd8428f67212941`

Hashes for FPSim2-0.5.2-cp310-cp310-win_amd64.whl

Hashes for FPSim2-0.5.2-cp310-cp310-win_amd64.whl
Algorithm	Hash digest
SHA256	`5eec3996ca1a4184005a24d195750479d1b56f15e031087894a71c7e1b2ab7a4`
MD5	`cf4770503592ea36f3cf9d3ab7de5628`
BLAKE2b-256	`295f243911e3a0e0584d9cc1f9b8fcec3252f74a9a7d58b2c96fa770616eeb6f`

Hashes for FPSim2-0.5.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl

Hashes for FPSim2-0.5.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm	Hash digest
SHA256	`00039a26a4510065206dc1f846eb87aad336b23d611915874ad5789801c46575`
MD5	`5a8b9cb818cc48343abe627e3b9f8fa3`
BLAKE2b-256	`8a27fcabb53983f713d52871d4781e0300786ee13da4a7c3b42da69fd1f0e515`

Hashes for FPSim2-0.5.2-cp310-cp310-macosx_11_0_arm64.whl

Hashes for FPSim2-0.5.2-cp310-cp310-macosx_11_0_arm64.whl
Algorithm	Hash digest
SHA256	`40fa215322bf93fbbafa2408a2785be332576a20fe84c7968ef027a20fe6b5b6`
MD5	`281ddb30d986e82470a616dc92a170ed`
BLAKE2b-256	`8f32747b4be9c7c79c8550e3404809d7c113bde77e69b463fb868449143f8619`

Hashes for FPSim2-0.5.2-cp310-cp310-macosx_10_9_x86_64.whl

Hashes for FPSim2-0.5.2-cp310-cp310-macosx_10_9_x86_64.whl
Algorithm	Hash digest
SHA256	`94297e648b03cf642bb55e24c89a8c06ffe88d160f915b63d3ebc3222c792950`
MD5	`5a0ec2126e76128bec0969c6f298f576`
BLAKE2b-256	`fcf0c24e68cb7accc3618bddf3a955676bc1a994a7e30c01ff0ce60019f002cf`