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README.md

ECNet Databases

Here are brief descriptions of the databases:

  • cn_database_v1.0.csv: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and 5305 QSPR descriptors calculated using alvaDesc
  • cn_database_v1.1.csv: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • cp_database_v1.0.csv: cloud point database containing 43 molecules, each with an experimental cloud point value and 5305 QSPR descriptors calculated using alvaDesc
  • cp_database_v1.1.csv: cloud point database containing 43 molecules, each with an experimental cloud point value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • kv_database_v1.0.csv: kinematic viscosity database containing 216 molecules, each with an experimental kinematic viscosity value and 5305 QSPR descriptors calculated using alvaDesc
  • kv_database_v1.1.csv: kinematic viscosity database containing 216 molecules, each with an experimental kinematic viscosity value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • mon_database_v1.0.csv: motor octane number database containing 308 molecules, each with an experimental MON value and 5305 QSPR descriptors calculated using alvaDesc
  • mon_database_v1.1.csv: motor octane number database containing 307 molecules, each with an experimental MON value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • pp_database_v1.0.csv: pour point database containing 41 molecules, each with an experimental pour point value and 5305 QSPR descriptors calculated using alvaDesc
  • pp_database_v1.1.csv: pour point database containing 41 molecules, each with an experimental pour point value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • ron_database_v1.0.csv: research octane number database containing 308 molecules, each with an experimental RON value and 5305 QSPR descriptors calculated using alvaDesc
  • ron_database_v1.1.csv: research octane number database containing 307 molecules, each with an experimental RON value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • s_database_v1.0.csv: octane sensitivity database containing 308 molecules, each with an experimental octane sensitivity value and 5305 QSPR descriptors calculated using alvaDesc
  • s_database_v1.1.csv: octane sensitivity database containing 307 molecules, each with an experimental octane sensitivity value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • ysi_database_v1.0.csv: unified yield sooting index database containing 421 molecules, each with an experimental unified yield sooting index value and 5305 QSPR descriptors calculated using alvaDesc
  • ysi_database_v1.1.csv: unified yield sooting index database containing 421 molecules, each with an experimental unified yield sooting index value and 1875 QSPR descriptors calculated using PaDEL-Descriptor
  • db_template.csv: ECNet-formatted database template
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