CPSign Documentation¶
CPSign is an Open Source Software tool for QSAR modeling using conformal and probabilistic prediction. Several descriptors can be computed, such as the Signatures molecular descriptor, ECFPs and physico-chemical using the CDK library, and it includes standard data preprocessing transformations for tasks such as feature scaling and data filtration. It comes with LIBLINEAR and LIBSVM for training underlying models, but it is possible to extend to use other algorithms. It is written for the Java Virtual Machine (JVM) and can be run on all operating systems. Are you interested in seeing the source code or contribute to the project? Head over to CPSign’s GitHub page!
Table of Contents¶
- Key features overview
- Conformal Prediction Background
- System requirements
- Software license
- Using CPSign from command line
precomputetransformtrainpredictpredict-onlinetunetune-scorercrossvalidatevalidateaggregatefast-aggregategensignmodel-infolist-featuresexplaingenerate-key- Running CPSign
- Get usage help
- Giving multiple arguments for a single parameter
- Fuzzy-matching and case-insensitive arguments
- Use a configuration file
- Configure Logging & Output
- :-syntax
- Specifying lists of numbers as parameter
- Encryption
- Progress bar
- Exit status codes
- Application Programming Interface
- Image rendering
- Publish models
- Input formats in CPSign
- Adding custom extensions to CPSign
- Securing your data
- References