PDB2DAT: Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm.
Eli I. AssafXueyan LiuPeng LinSandra ErkensPublished in: Softw. Impacts (2024)
Keyphrases
- database
- data sets
- high quality
- training data
- synthetic data
- data collection
- original data
- data analysis
- data sources
- statistical analysis
- data processing
- data repositories
- data quality
- sensor data
- computer systems
- source code
- high dimensional data
- object oriented
- image data
- data distribution
- network structure
- database systems
- three dimensional
- databases
- file organizations