ADMET PK/PD Predict
by @sciminer
ADMET and pharmacokinetic/pharmacodynamic property prediction workflows using ADMET Predictor, AOMP, OBA, Graph-pKa, DeepEsol, and Molecular Descriptors thro...
1. Get a free SciMiner API key from https://sciminer.tech/utility
2. Store the required credential in a persistent user-level config file that is outside this repository.
3. Configure:
mkdir -p ~/.config/sciminer
chmod 700 ~/.config/sciminer
printf '{"api_key":"your_api_key_here"}\n' > ~/.config/sciminer/credentials.json
chmod 600 ~/.config/sciminer/credentials.json
Agents should remember the credential file path, not the credential value. For persistent agent behavior across tasks, add an instruction to the relevant agent memory or project instruction file such as CLAUDE.md, AGENTS.md, or the Codex equivalent: "For SciMiner calls, read the API key from ~/.config/sciminer/credentials.json; never print or store the API key in prompts, logs, or repository files."
If ~/.config/sciminer/credentials.json is not available or does not contain an api_key field, stop and tell the user to obtain a free SciMiner API key from https://sciminer.tech/utility and store it in that file. Do not try to complete the task by switching to other tools or services.
BASE_URL for all invocations.admet-pkpd/scripts/sciminer_registry.py as the authoritative source for payload construction (build_payload_from_registry).~/.config/sciminer/credentials.json with an api_key field. The value is sent as the X-Auth-Token header.api_key field is missing, stop and notify the user to get the free key from https://sciminer.tech/utility and store it in ~/.config/sciminer/credentials.json.provider_name must exactly match the values in admet-pkpd/scripts/sciminer_registry.py.features parameter for ADMET Predictor is optional; omitting it returns all endpoints. Passing category letters (A, D, M, E, T) returns all endpoints within that category.DeepEsol SMILES endpoint uses application/x-www-form-urlencoded encoding; pass smiles as a list of strings inside parameters.Molecular Descriptors SMILES endpoint is a GET request; pass smiles as a query string parameter inside parameters.share_url links of every successful task at the end so that users can view the online results of each invoked tool, rather than showing the file download links.clawhub install admet-pkpd