MOLINSTINCTS Product Summary

Mol-Instincts is…

A database providing thermo-physico-chemical & transport properties and fundamental molecular information of pure compounds.

Compounds Available:

More than 2.5 million compounds including:

  • Hydrocarbons, hetero-compounds (including atoms other than C and H), free radicals, and drug-like compounds
  • Compounds included in fuels such as gasoline, jet-fuel, diesel, and biodiesel
  • Compounds included in chemical processes such as thermal cracking, catalytic cracking, hydrocracking, desulfurization, isomerization,
    catalytic reforming, combustion, gas-to-liquid (GTL), coal-to-liquid (CTL), and methanol-to-olefin/gasoline (MTO/MTG)

Limitation: The maximum number of carbon atoms currently up to 57 (mostly to 25). Pure compounds with C, H, N, O, and S atoms only.

Property Data & Molecular Information Available:

More than 10 billion sets of data and information including:

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How Mol-Instincts Developed?

All the data and information were determined by…

The most advanced technology based on quantum mechanics, QSPR (Quantitative Structure–Property Relationships), and/or ANN (Artificial Neural Network) followed by 5+ years of professional verification with the corresponding experimental data available to date.

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How to access Mol-Instincts database…

Download and install Mol-Instincts Navigator software, which connects you to the Mol-Instincts database server online worldwide. Search all the compound list . Play with the 20 pre-determined demo compounds plus 10 compounds at your own choice (free). Then, choose a subscription plan fits for your purpose.

 

STORY

  • Episode 1
  • Episode 2
  • Episode 3

Episode 1

MOLINSTINCTS Accuracy Verification Demonstrated for Constant Properties
  • "It happened again. 72 computers failed this time."
    "Any clue why?"
    "No..."

    Several years ago, we were in the middle of setting up our own Computing Center. Our special situation forced us to build our own computers from component parts, i.e., CPUs, motherboards, RAMs, hard drives, etc. We ended up building more than 550 quad-core PC's ourselves.



  • We implemented over 2,000 CPU cores, which was enough to process millions of chemical compounds within one year's time. Processing one compound took a matter of seconds for some and up to several weeks for others, depending on the size and the structure of the compound. The average time was about 10 hours per compound. This all took place in our first generation Computing Center, which looked like the following:

  • Something weird happened when we started the first run. Some computers failed for no apparent reason. We took the failed computers from our Computing Center and brought them to our Main Office. We analyzed them in detail, but we found nothing wrong. They worked just fine in our offices for at least the next ten days; then they failed again when we took them back to the Computing Center. This phenomenon was reproducible, and we experienced it at least five times, with the same result of finding nothing wrong when we analyzed them at our offices.

    One morning, as these events were continuing, one of our computer techs came to the Main Office and said, "I heard a scary voice in the Computing Center last night." Everybody laughed, but he strongly insisted. Since he was so serious, two people accompanied him and stayed with him in the Computing Center until late one evening; this was very soon after he expressed his concern.

    The next day in the morning these three people showed up in the Main Office and said, "We all heard the strange voice, something must be there, and it's not human, definitely not!" They all seemed to be very scared; but our CEO ignored them and said, "Look, we have problems, and I don't want to hear that the computers work fine in our Main Office anymore. We must make all the computers run well in the Computing Center where they belong. I want all the computer-related staff to base their work from the Computing Center from now on. They cannot leave our Computing Center to work on anything else until this problem is resolved; I will stay there, too."
  • This determination resulted in a total of five people, including our CEO, staying in our Computing Center for about two weeks straight. During their stay, all five people heard the voice every night; the sound was similar to an echo of a woman's voice. All five people began to report having the same dream that repeated for couple of days during this time. They all said, "In our dream we saw a woman smiling and dancing in a fire!"

    Anyway, they did manage to stay in our Computing Center; and they did fix the problem under those scary conditions (and that is a long story for another time). We have used the Computing Center now for several years and we have successfully completed the processing of many more millions of chemical compounds.

    As those computers became old, we set up a new Computing Center which looks like the following:

  • This is our second generation Computing Center, which runs fine without problems. However, we still cannot explain what we experienced several years ago. We do not believe in "ghosts" but the incident remains a mystery in our memory.

    Later, one of our technical staff members reminded us of the woman smiling and dancing in the fire in the dream of our five people. He said it made him feel like a molecular vibration. It provided us with a clue as to how we should name our database; so we decided to name it : "MOL-Instincts".