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cgrdb's Issues

cache autoclean

сейчас кеш не протухает никогда.

find_similar

find similar and find structure in single db_session raise Error

слияние молекул в базе.

объединений структур пары молекул в общую.
операции:

  • привести маппинг графов структур сливаемой молекулы к новому основному. сохранить результат в базу
  • пересчитать фингерпринты и фиры этих структур.
  • обновить ссылки на молекулу мапов в реакции. а также обновить мапы.
  • досчитать реакционные индексы комбинаторные.

fingerprints for condensed cycles

сейчас нет разницы в строках между нафталином и бензолом например.
необходимо сделать биты которые это сделают.

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