The PubChemQC B3LYP data (JCIM2017)

This directory contains the whole raw data, json processed data, and the experimental PostgreSQL database that hold all the JSON files in the datasets.

License

Docker (Postgresql) database

• Download from here
• postgrest-docker-compose-b3lyp_gin_and_ginp_index-20200725-230753.4168985229d8981ed5ed6c48ea92071c.tar.xz(23.3GiB)
• md5sum: 4168985229d8981ed5ed6c48ea92071c
• sha256sum: aee32e5d4915e4ae47e1a972d367460fe0dc1e61c49a5c693f3d63bbe8b002d5
• Download by wget

  $ wget https://archive.org/download/pubchemqc-jcim2017-postgresql-docker/postgrest-docker-compose-b3lyp_gin_and_ginp_index-20200725-230753.4168985229d8981ed5ed6c48ea92071c.tar.xz
  

• Check by md5sum and sha256sum

  $ md5sum postgrest-docker-compose-b3lyp_gin_and_ginp_index-20200725-230753.4168985229d8981ed5ed6c48ea92071c.tar.xz
  4168985229d8981ed5ed6c48ea92071c
  $ shasum -a 256
  aee32e5d4915e4ae47e1a972d367460fe0dc1e61c49a5c693f3d63bbe8b002d5
  

The Whole input/output files

• filename : b3lyp_2017.tar (2.0TB, splitted)
• MD5 sum : c464623d63d4a46405e7fe864c78206a
• SHA256 sum:8360036a610977d0aae23e36cf2028ce96e1a43184008b6f6813169f034d4092
• Note: To download b3lyp_2017.tar, download all ".rclone_chunk.???" files and concatinate these files or rclone.
• Download from here:
  • download using wget and extract

    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.00"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.01"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.02"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.03"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.04"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.05"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.06"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.07"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.08"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.09"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.10"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.11"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.12"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.13"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.14"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.15"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.16"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.17"
    wget "https://archive.org/download/pubchemqc/b3lyp_2017.tar.18"
    

  • MD5sums

    e3cf602b4342fa83c9e8dcc99c2747e1  b3lyp_2017.tar.00
    65068e9cd12b9f1839080bad1c7b3314  b3lyp_2017.tar.01
    bb27bd5902509da4abaae3bdce56cc6f  b3lyp_2017.tar.02
    dba5d8a0441d0dece3753241c69aed7e  b3lyp_2017.tar.03
    72831513adbcfe48d485dd24e67d8a4e  b3lyp_2017.tar.04
    136a7040c275afe802e69bc76a47507f  b3lyp_2017.tar.05
    e08d0b3cec704a71e1e5fa73fb415fd9  b3lyp_2017.tar.06
    22f3aa9431921838dbdb0570516016ff  b3lyp_2017.tar.07
    1352f0b02743aacfda8d2745afc8dd81  b3lyp_2017.tar.08
    59fa37e002e36a3791025e8fac4cdd20  b3lyp_2017.tar.09
    aafb0728b5428acdee5748a283047d32  b3lyp_2017.tar.10
    4e0a22f1949f1e6197e15154b28f14b6  b3lyp_2017.tar.11
    22f18174ad6f4f307dc385337be321ea  b3lyp_2017.tar.12
    622b398a595214ec3babf6e24a7c4d26  b3lyp_2017.tar.13
    4a42902ddc530097d0a49324b01d52c6  b3lyp_2017.tar.14
    16780bdf1ca7c9b5100870a56f27ca55  b3lyp_2017.tar.15
    bc1c5c5b6ef35b75ef5f0a292e61848c  b3lyp_2017.tar.16
    29fe35e96a483b45c9af9126fe758cbc  b3lyp_2017.tar.17
    c894760d9e218e2707d374b18f99e5f2  b3lyp_2017.tar.18
    

  • MD5sum of Whole file

    c464623d63d4a46405e7fe864c78206a
    $ cat b3lyp_2017.tar.?? | md5sum
    c464623d63d4a46405e7fe864c78206a -
    

  • extract

    cat b3lyp_2017.tar.?? | tar xvf - 
    

• or download from here:
  • download by wget and extract

    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/Eaw6n5ExGCRNqXFHX2IlvugBHnmJ2cJjppcx2irONun1UA?download=1" -O b3lyp_2017.tar.rclone_chunk.001
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EaFkfx4HrlBJgk7aY5neo5sB27YyttOxtdkD3yIRUBAolw?download=1" -O b3lyp_2017.tar.rclone_chunk.002
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EeixKe523GJAgn-iDi5ORjIB22D6x_pqyhsMv8FHA2cN2A?download=1" -O b3lyp_2017.tar.rclone_chunk.003
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EU5UeU8M45FAqVA7B43Flb8B-HBrY2KMdX_KCnjpoXMXRA?download=1" -O b3lyp_2017.tar.rclone_chunk.004
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EfOCLq6911hPjeBdfALoDvwB0S7KywheqLlpavap14f05g?download=1" -O b3lyp_2017.tar.rclone_chunk.005
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EW09RI-aXktJnIKb7VBVx_AB5q32yvPxsLt9NTDuEDv3tQ?download=1" -O b3lyp_2017.tar.rclone_chunk.006
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EXYUuOSSJgFHuqQLnmOccboBeXelcRgvcVBiNhqxPoL1nQ?download=1" -O b3lyp_2017.tar.rclone_chunk.007
    wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/EZYSq_qmFcNAhGNWauGv-pMBA7CtqwZrSIh5R4W0VbOUTA?download=1" -O b3lyp_2017.tar.rclone_chunk.008
    

  • check by md5sum and sha256sum (download sometimes fail, so you *HAVE TO* check md5sums) If your files have wrong md5sums, you must re-download.

    $ md5sum b3lyp_2017.tar.rclone_chunk.00?
    e728e35a57538e77cc3a845f753aabe1  b3lyp_2017.tar.rclone_chunk.001
    22ae0717771a0fc22df8aa00eabf0e88  b3lyp_2017.tar.rclone_chunk.002
    4fa7d6c9c990c092b0e22bc70314ea73  b3lyp_2017.tar.rclone_chunk.003
    0184c52e86147f8f7507a064004a7442  b3lyp_2017.tar.rclone_chunk.004
    8a4008567be61762cd33ee044e94e0c8  b3lyp_2017.tar.rclone_chunk.005
    953b122d9074b172e95f807678b28f4d  b3lyp_2017.tar.rclone_chunk.006
    e0bb259e7e8c26607c62040c5874373f  b3lyp_2017.tar.rclone_chunk.007
    dd954ca8766a9535bccedac894363c5e  b3lyp_2017.tar.rclone_chunk.008
    $ cat b3lyp_2017.tar.rclone_chunk.00? | md5sum
    c464623d63d4a46405e7fe864c78206a -
    $ cat b3lyp_2017.tar.rclone_chunk.00? | sha256sum
    8360036a610977d0aae23e36cf2028ce96e1a43184008b6f6813169f034d4092 -
    

  • extract

    cat b3lyp_2017.tar.rclone_chunk.00? | tar xvf - 
    

• Whole input/output files, splitted by CID 25000 range.
• Download from here.

Whole dataset processed by json

• filename : pubchemqc_jcim2017_jsons.10150017a15274edd1e5ed06ad5831de.tar.gz (24GB)
• MD5 sum : 10150017a15274edd1e5ed06ad5831de
• SHA256 sum: 0eef77c2818c190ef8183cd3e92110f021c7c217fe69686af7b3bfe0a760dddd
• Download by wget

  $ wget "https://chibakoudai.sharepoint.com/:u:/s/stair02/Ed9Z16k0ctJKk9nQLMYFHYUBp_E9zerPApRaWTrOIYN-Eg?download=1" -O pubchemqc_jcim2017_jsons.10150017a15274edd1e5ed06ad5831de.tar.gz
  

• Check by md5sum and sha256sum

  $ md5sum pubchemqc_jcim2017_jsons.10150017a15274edd1e5ed06ad5831de.tar.gz
  10150017a15274edd1e5ed06ad5831de  pubchemqc_jcim2017_jsons.10150017a15274edd1e5ed06ad5831de.tar.gz
  $ sha256sum pubchemqc_jcim2017_jsons.10150017a15274edd1e5ed06ad5831de.tar.gz
  0eef77c2818c190ef8183cd3e92110f021c7c217fe69686af7b3bfe0a760dddd
  

How to use Docker database