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[MEGATHREAD] Community resources collection

Hi /Chempros. Have you ever shed blood and tears on writing a script, only to find after a few weeks that something really similar had already been done? Have you ever created a specific tool but didn't really had the time or the right place to share it with your colleagues? Have you ever seen a really useful reddit post that you wish you had saved?
I have, and after a quick exchange with our dear mod wildfyr I've decided to post this thread.


I would like for it to be a location where we can share our favourite resources, including but not limited to:
  • Freely available tools and softwares (we don't do piracy here)
  • Scripts in whatever programming language
  • Specific "general" papers (i.e. the famous "NMR impurities table")
I will try to keep it updated by following your comments and discussions, so feel free to contribute!


Tools and softwares
  1. mechaSVG - A free python software to draw energy diagrams in SVG (by ricalmang)
  2. PACKMOL - A software to create initial points for Molecular Dynamics simulations. It has a great variety of applicable contraints that let you create spheres, layers, bilayers, mixed solvent systems... A must-know for computational folks (by Leandro Martínez, José Mario Martínez and Ernesto G. Birgin)
  3. Merck tool for reduced pressure distillation - It allows to estimate the boiling point of a compound at a reduced pressure by inserting the boiling point at atmospheric pressure and the reduced pressure value. Another website for that calculation is Boiling Point Calculator, with the addition of the possibility to enter the heat of evaporation of your compound or to select one from a lsit of similar compounds.
  4. Peakmaster, Simul, AnglerFish and CEval - Various software for people who work with capillary electrophoresis. Useful for pH calculations, prediction of background electrolytes and analyte peaks, simulations of electrophoretic runs, evaluation of electrophoretic runs, etc. To download them, just scroll down the provided website.
  5. NMR spectrum simulator - Predicts the NMR spectrum (1H, 13C and some 2D experiments) of whatever compound you draw in there. You can also drag and drop .mol files as input. The same website has another tool to predict the splitting pattern, given the multiplicity and the coupling constants.
  6. Mass spectrometry adduct calculator - You can consult the provided table or download a spreadsheet file to help with your calculations for mass spectroscopy peak assignement.
  7. Mercury - A software to visualize and analyse crystallographic data.
  8. BINDFIT- A online package for modelling titration data for host/guest supramolecular interactions.
  9. Energy unit conversion calculator. Also includes a boltzmann population and electrochemistry voltage calculator. Just a no nonsense tool over all. You type values and it does the conversion.
  10. PGOPHER. The standard software used for rotational spectra simulation. Can handle anything from that one HCl FTIR lab everyone does to research level microwave spectroscopy problems.
  11. SWISS Tools - A complete set os softwares for Drug Discovery. It has everything: Target prediction of a small molecule, Webserver Docking, ADME prediction or bioisosteric replacement.
  12. Glotaran - A free software program developed for global and target analysis of time-resolved spectroscopy and microscopy data.
  1. SDBS, Spectral Database for Organic Compounds - Database with spectroscopic information of various organic compounds, mainly 1H and 13C NMR, MS and IR, sometimes ESR and Raman are added too.
  2. Azeotropes database - Freely accessible database with information on the azeotropic behaviour of ~16k binary and ternary mixtures.
  3. Melting point dataset - Database in .xlsx format of ~28k compounds melting points, together with the Chemspider ID of the compound for identification.
  4. Encyclopedia of Reagents for Organic Synthesis (EROS) - Freely accessible database with reactivity, handling and storage of about 5k reagents, constantly updated year by year.
  5. Refractive Index Database - Has a bunch of optical constants and dispersion formulas for common optical materials. Lifesaver if you need to design a nonlinear optical system.
  6. Natural product database - The Natural Products Atlas is designed to cover all microbially-derived natural products published in the peer-reviewed primary scientific literature.
  7. Dictionary of Natural products - Natural product database. You can search by structure, formula, MW...
  8. Chemical index database - This database is a database of chemical substance properties, containing a large amount of pharmacological and biologically active material properties information data.
  9. EVISA Materials Database - It contains information about Certified Reference Materials (CRMs), standard materials for identification of compounds or calibration, sorbents and reagents used for elemental and speciation analysis.
  1. Notvodoo - Contains tips and tricks to improve your organic lab skills, like purifications, chromatography and workups.
  2. Organic Chemistry Data - HUGE website with everything you might need about organic chemistry: named reagents, spectroscopy resources, reaction info and more!
  3. Hebrew University of Jerusalem NMR lab - Lots of theoretical and experimental information about NMR data acquisition and interpretation, especially for some more exotic nuclei.
  4. RP-photonics encyclopedia. Has an article on basically everything you could think of in the lasephotonics/optics space. Not enough alone for most things, but a good starting place.
  5. Schlenk Line Guide - Useful website to get some help on how to use and maintain a Schlenk line, for examples how to prepare samples for NMR or how to shut one down.
  6. ACS med chem tips and tricks - Contains a few tips for purification, choice of reagents and solvents, both for setting up a reaction or chromatography.
  7. UC Davis NMR resources - Created by the NMR facility of the UC Davis, it provides a lot of resources from manuals to papers to NMR reading.
  8. Maguauer - Denksport - It provides quizzes on synthetic organic chemistry, extracted from total synthesis papers. It provides both the questions and the answers as two separate files. The Fukuyama groups also hosts something similar (you have to click on "Group meeting problems" on the left).
  9. Illustrated glossary - Illustrated Glossary of Organic Chemistry. It contains a LOT of terminology. Useful for students too.
  10. Dan Lehnherr - It has loads of resources including: databases, reference data, Laboratory Procedures, Tools, Software and Safety, reference tools and lecture notes.
  11. LiveChart of Nuclides -An interactive chart that presents the nuclear structure and decay properties of all known nuclides through a user-friendly graphical interface.
  12. Biorender - A software for the creation of scientific diagrams and illustrations (images made on the free plan cant be used for publications or commercial use though).
  1. Gaussian Matrix Parser - A python script to parse the output of a Gaussian calculation and write a matrix with the desired values on a text file.
  1. Chemistry dictionary for Word spell check
  2. Zotero - Free software for managing your literature and to add citations and bibliography to your papers or reports. It has also a sharing function, to create a shared library with your colleagues.
  3. Mendeley - Another free software from Elsevier for managing your literature. It come with a Word Plugin and it has a "share literature" function too.
General papers
  1. NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist by Gregory R. Fulmer et al.Contains a really nice list of NMR shifts of common solvents and impurities (it has both 1H and 13C for various deutarated solvents). It builds up on the previous paper, by adding some more deuterated solvents to the list. Another addition can be found here with the inclusion of commonly used industrial solvents. It can be coupled with nmrpeaks.com: you select the solvent, the ppm shift and the molteplicity of the peak you're seeing in your spectrum and it gives the possible impurities back.
  2. Drying of Organic Solvents: Quantitative Evaluation of the Efficiency of Several Desiccants by D. Bradley G. Williams and Michelle Lawton, a comparative evaluation of common methods for drying common organic solvents
  3. Interferences and contaminants encountered in modern mass spectrometry - The Supplementary data file contains a spreadsheet with common positive ions, negative ions, adducts and more, useful for identifying peaks in mass spec data.
  4. A Table of Polyatomic Interferences in ICP-MS - On a similar note, a table from PerkinElmer for polyatomic interferences in ICP-MS.
  5. Evan's pKa table - Contains experimental and extrapolated pKa values for various functional groups, both in water and DMSO. Another website has done something similar, but only with carbon acids.
  6. Gaylord Chemical Company DMSO Technical Bulletin - Everything you might need about DMSO such as physicochemical properties, decomposition rates and reactions.
  1. Organic Syntheses - More of a journal than a paper, it contains thousands of freely available synthetic reactions. Prior to publication, the reactions have been validated in an independent laboratory. It also comes with tips, tricks and photos for setting up the reaction!
  2. Purification of laboratory chemicals - The Bible for purifying common organic reagents and solvents. You can search for them in the text by name or in the index by CAS number (reccomended).
  3. Greene's Protective Groups in Organic Synthesis- The main reference about protecting groups for several functionalites, together with the conditions used for their insertion/removal. It has also stability tables for various protecting groups for a rapid check.
  4. Properties, Purification, and Use of Organic Solvents - Contains a huge amout of data about organic solvents such as boiling and melting points, IR absorbance, dipole moment, refractive index and many more.
Please let me know of any problems, I'll try to update it as quickly as I can!
EDIT: Thank you guys for the help!
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