CCS on demand

CCSondemand predicts ^TWCCS_N2 values and accepts common structure formats as input.

CCSondemand uses compound identifiers to present prediction results. In the absence of an identifier, an index value is used instead.

Supported file formats: mol sdf inchi smi smiles

Try It! | Release Notes | License Agreement

DISCLAIMER

For Internal Research Purposes Only

Prerequisites:

1. install docker + docker-compose (https://docs.docker.com/get-docker/)

2. download `ccsondemand` docker image

4. download your license file

run:

1. docker run --rm -v "$PWD:/dist" ccsondemand sh -c '/init.sh' in the same dir as your downloaded license file

2. inspect the created .env file, update if needed

3. docker-compose up --remove-orphans [--detached]

4. open browser (IE not supported) to http://localhost/