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Author Topic: Useful Chemistry Software?  (Read 96 times)

fatfreddy

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Useful Chemistry Software?
« on: September 10, 2011, 05:06:51 PM »
There are many very interesting chem programs out there, and a lot of them are free. Some even estimate stability, reactivity and possible metabolites. This all seems really useful in studying new compounds and estimating their feasibility. So, does anyone here use any of these programs? Or do you use the old school method of relying on background knowledge and experimentation?

overunity33

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Re: Useful Chemistry Software?
« Reply #1 on: September 10, 2011, 06:08:30 PM »
It would be nice to have a program that pulled in all the rxns from orgsyn and could cross reference to lookchem.  You could plug in target molecules and it will search for methods and precursors and cross reference them for you.

fatfreddy

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Re: Useful Chemistry Software?
« Reply #2 on: September 10, 2011, 06:45:14 PM »
It seems like that already exists, there are just so damn many that I cant filter through them all. Also, I have no intention of buying them, and the one that cost money are probably the most complete. Google "JChem", it seems to fit the bill but it works on a free trial/purchase basis.

aniracetam

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Re: Useful Chemistry Software?
« Reply #3 on: September 10, 2011, 09:16:16 PM »
Reactor

Marvin is free, I use it a lot.
hxxp://chemicalize.org is my fav search engine

I also like Discovery Studio Visualizer, but it's very complicated
"Experiments are the only means of knowledge at our disposal. The rest is poetry, imagination." - Max Planck

reDEEMed

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Re: Useful Chemistry Software?
« Reply #4 on: September 11, 2011, 12:15:05 AM »
Don't know what OS you use, but I use Ubuntu. For Debian or Ubuntu the answer to your question is hands down the Debian Science Pack. It comes with about 20 pieces of software that will do way more than you will ever need. I'm sure these packages can be built for other distros as well, excepts for maybe slackware. Slackware does not support Gnome out of the box and therefore would probably not run some of the titles as is. But, you're prolly a windows user anyway, so....
"Ego is a structure that is erected by a neurotic individual who is a member of a neurotic culture against the facts of the matter. And culture, which we put on like an overcoat, is the collectivized consensus about what sort of neurotic behaviors are acceptable."
— Terence McKenna

aniracetam

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Re: Useful Chemistry Software?
« Reply #5 on: September 11, 2011, 04:46:53 AM »
I use Fedora 15.
Marvin, JChem and DS Vis all work in linux.
« Last Edit: September 11, 2011, 04:48:28 AM by aniracetam »
"Experiments are the only means of knowledge at our disposal. The rest is poetry, imagination." - Max Planck

overunity33

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Re: Useful Chemistry Software?
« Reply #6 on: September 11, 2011, 07:16:06 AM »
I like the looks of the debian science pack, been rocking linux since '00

aniracetam

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Re: Useful Chemistry Software?
« Reply #7 on: September 11, 2011, 02:03:14 PM »
been dabbling since the same time, I prefer the redhat camp (including sci linux), or gentoo. open discovery is the fedora version of the ubuntu-based biolinux.
here's fedora's science pkg list
h**p://fedoraproject.org/wiki/SIGs/SciTech/PackageList

I mostly use fedora or fusion linux, with ugene, autodock, marvin/jchem, pymol, avogadro, vmd, and ds studio.
schrodiger suite is also an impressive set of tools.
they can all be had in ubuntu as well.

and the reaction scheme program is jchem reactor, from chemaxon.
h**p://www.chemaxon.com/jchem/doc/user/reactor.html
« Last Edit: September 11, 2011, 02:19:21 PM by aniracetam »
"Experiments are the only means of knowledge at our disposal. The rest is poetry, imagination." - Max Planck
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